(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

C234H343N33O49S4 — CID 159830857

IUPAC(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)CCCCCN2C(=O)C=CC2=O)Cc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C61H85N7O10S.C60H90N8O14S.C58H87N9O14S.C55H81N9O11S/c1-41(2)50(67(10)59(76)55(60(4,5)6)65-58(75)54(63-9)61(7,8)47-24-16-12-17-25-47)36-42(3)56(73)66-79(77,78)40-45-30-28-44(29-31-45)38-51(70)49(27-19-20-34-62)64-57(74)46(37-43-22-14-11-15-23-43)39-48(69)26-18-13-21-35-68-52(71)32-33-53(68)72;1-39(2)46(37-45(69)26-29-80-31-33-82-34-32-81-30-28-68-50(71)24-25-51(68)72)55(74)64-47(19-16-27-63-58(61)77)49(70)36-42-20-22-43(23-21-42)38-83(78,79)66-54(73)41(5)35-48(40(3)4)67(12)57(76)53(59(6,7)8)65-56(75)52(62-11)60(9,10)44-17-14-13-15-18-44;1-37(2)44(66(12)55(75)51(57(6,7)8)64-54(74)50(60-11)58(9,10)41-18-14-13-15-19-41)35-39(5)52(72)65-82(77,78)43-22-20-42(21-23-43)62-53(73)40(17-16-27-61-56(59)76)36-45(68)49(38(3)4)63-46(69)26-29-79-31-33-81-34-32-80-30-28-67-47(70)24-25-48(67)71;1-34(2)41(63(12)52(72)48(54(6,7)8)61-51(71)47(57-11)55(9,10)38-21-15-13-16-22-38)32-36(5)49(69)62-76(74,75)40-26-24-39(25-27-40)59-50(70)37(20-19-30-58-53(56)73)33-42(65)46(35(3)4)60-43(66)23-17-14-18-31-64-44(67)28-29-45(64)68/h11-12,14-17,22-25,28-33,36,41,46,49-50,54-55,63H,13,18-21,26-27,34-35,37-40,62H2,1-10H3,(H,64,74)(H,65,75)(H,66,73);13-15,17-18,20-25,35,39-40,46-48,52-53,62H,16,19,26-34,36-38H2,1-12H3,(H,64,74)(H,65,75)(H,66,73)(H3,61,63,77);13-15,18-25,35,37-38,40,44,49-51,60H,16-17,26-34,36H2,1-12H3,(H,62,73)(H,63,69)(H,64,74)(H,65,72)(H3,59,61,76);13,15-16,21-22,24-29,32,34-35,37,41,46-48,57H,14,17-20,23,30-31,33H2,1-12H3,(H,59,70)(H,60,66)(H,61,71)(H,62,69)(H3,56,58,73)/b42-36+;41-35+;39-35+;36-32+/t46?,49-,50+,54+,55+;46-,47-,48+,52+,53+;40-,44-,49+,50-,51-;37-,41-,46+,47-,48-/m0011/s1
InChIKeyNNLFYWVLVVXLJV-YQYPQMRCSA-N
MW4530.77 g/mol
LogP18.08
Rot. Bonds133

About (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 159830857) has the molecular formula C234H343N33O49S4 and a molecular weight of 4530.77 g/mol. Its IUPAC name is (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
PubChem CID159830857
Molecular FormulaC234H343N33O49S4
Molecular Weight4530.77 g/mol
Exact Mass4527.42
IUPAC Name(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)CCCCCN2C(=O)C=CC2=O)Cc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C61H85N7O10S.C60H90N8O14S.C58H87N9O14S.C55H81N9O11S/c1-41(2)50(67(10)59(76)55(60(4,5)6)65-58(75)54(63-9)61(7,8)47-24-16-12-17-25-47)36-42(3)56(73)66-79(77,78)40-45-30-28-44(29-31-45)38-51(70)49(27-19-20-34-62)64-57(74)46(37-43-22-14-11-15-23-43)39-48(69)26-18-13-21-35-68-52(71)32-33-53(68)72;1-39(2)46(37-45(69)26-29-80-31-33-82-34-32-81-30-28-68-50(71)24-25-51(68)72)55(74)64-47(19-16-27-63-58(61)77)49(70)36-42-20-22-43(23-21-42)38-83(78,79)66-54(73)41(5)35-48(40(3)4)67(12)57(76)53(59(6,7)8)65-56(75)52(62-11)60(9,10)44-17-14-13-15-18-44;1-37(2)44(66(12)55(75)51(57(6,7)8)64-54(74)50(60-11)58(9,10)41-18-14-13-15-19-41)35-39(5)52(72)65-82(77,78)43-22-20-42(21-23-43)62-53(73)40(17-16-27-61-56(59)76)36-45(68)49(38(3)4)63-46(69)26-29-79-31-33-81-34-32-80-30-28-67-47(70)24-25-48(67)71;1-34(2)41(63(12)52(72)48(54(6,7)8)61-51(71)47(57-11)55(9,10)38-21-15-13-16-22-38)32-36(5)49(69)62-76(74,75)40-26-24-39(25-27-40)59-50(70)37(20-19-30-58-53(56)73)33-42(65)46(35(3)4)60-43(66)23-17-14-18-31-64-44(67)28-29-45(64)68/h11-12,14-17,22-25,28-33,36,41,46,49-50,54-55,63H,13,18-21,26-27,34-35,37-40,62H2,1-10H3,(H,64,74)(H,65,75)(H,66,73);13-15,17-18,20-25,35,39-40,46-48,52-53,62H,16,19,26-34,36-38H2,1-12H3,(H,64,74)(H,65,75)(H,66,73)(H3,61,63,77);13-15,18-25,35,37-38,40,44,49-51,60H,16-17,26-34,36H2,1-12H3,(H,62,73)(H,63,69)(H,64,74)(H,65,72)(H3,59,61,76);13,15-16,21-22,24-29,32,34-35,37,41,46-48,57H,14,17-20,23,30-31,33H2,1-12H3,(H,59,70)(H,60,66)(H,61,71)(H,62,69)(H3,56,58,73)/b42-36+;41-35+;39-35+;36-32+/t46?,49-,50+,54+,55+;46-,47-,48+,52+,53+;40-,44-,49+,50-,51-;37-,41-,46+,47-,48-/m0011/s1
InChIKeyNNLFYWVLVVXLJV-YQYPQMRCSA-N
XLogP18.08
TPSA1172.02 Ų
H-Bond Donors25
H-Bond Acceptors54
Rotatable Bonds133
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004530.77
LogP ≤ 518.08
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1054

Analyze (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-2-benzyl-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-4-oxo-6-phenylhexanamide
CID 161431379
(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
CID 158226975
(E,4S)-N-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 126504926
N-[[4-[[6-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123732557
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]methyl]carbamate
CID 137481956
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate
CID 159788739
N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123786892
N-[4-[[6-amino-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123739277
(E,4S)-N-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]methyl]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-ethylphenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 144874021
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 118203586
(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161168511
(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 167671164

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?
The IUPAC name of (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (CID 159830857) is (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)CCCCCN2C(=O)C=CC2=O)Cc2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?
The InChIKey is NNLFYWVLVVXLJV-YQYPQMRCSA-N. The full InChI is InChI=1S/C61H85N7O10S.C60H90N8O14S.C58H87N9O14S.C55H81N9O11S/c1-41(2)50(67(10)59(76)55(60(4,5)6)65-58(75)54(63-9)61(7,8)47-24-16-12-17-25-47)36-42(3)56(73)66-79(77,78)40-45-30-28-44(29-31-45)38-51(70)49(27-19-20-34-62)64-57(74)46(37-43-22-14-11-15-23-43)39-48(69)26-18-13-21-35-68-52(71)32-33-53(68)72;1-39(2)46(37-45(69)26-29-80-31-33-82-34-32-81-30-28-68-50(71)24-25-51(68)72)55(74)64-47(19-16-27-63-58(61)77)49(70)36-42-20-22-43(23-21-42)38-83(78,79)66-54(73)41(5)35-48(40(3)4)67(12)57(76)53(59(6,7)8)65-56(75)52(62-11)60(9,10)44-17-14-13-15-18-44;1-37(2)44(66(12)55(75)51(57(6,7)8)64-54(74)50(60-11)58(9,10)41-18-14-13-15-19-41)35-39(5)52(72)65-82(77,78)43-22-20-42(21-23-43)62-53(73)40(17-16-27-61-56(59)76)36-45(68)49(38(3)4)63-46(69)26-29-79-31-33-81-34-32-80-30-28-67-47(70)24-25-48(67)71;1-34(2)41(63(12)52(72)48(54(6,7)8)61-51(71)47(57-11)55(9,10)38-21-15-13-16-22-38)32-36(5)49(69)62-76(74,75)40-26-24-39(25-27-40)59-50(70)37(20-19-30-58-53(56)73)33-42(65)46(35(3)4)60-43(66)23-17-14-18-31-64-44(67)28-29-45(64)68/h11-12,14-17,22-25,28-33,36,41,46,49-50,54-55,63H,13,18-21,26-27,34-35,37-40,62H2,1-10H3,(H,64,74)(H,65,75)(H,66,73);13-15,17-18,20-25,35,39-40,46-48,52-53,62H,16,19,26-34,36-38H2,1-12H3,(H,64,74)(H,65,75)(H,66,73)(H3,61,63,77);13-15,18-25,35,37-38,40,44,49-51,60H,16-17,26-34,36H2,1-12H3,(H,62,73)(H,63,69)(H,64,74)(H,65,72)(H3,59,61,76);13,15-16,21-22,24-29,32,34-35,37,41,46-48,57H,14,17-20,23,30-31,33H2,1-12H3,(H,59,70)(H,60,66)(H,61,71)(H,62,69)(H3,56,58,73)/b42-36+;41-35+;39-35+;36-32+/t46?,49-,50+,54+,55+;46-,47-,48+,52+,53+;40-,44-,49+,50-,51-;37-,41-,46+,47-,48-/m0011/s1.
What are the key properties of (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?
(2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 4530.77 g/mol, XLogP of 18.08, 133 rotatable bonds, 25 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-7-amino-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxoheptan-3-yl]-2-benzyl-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 159830857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).