(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C184H240N30O25S6 — CID 157087517

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(O)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C64H80N10O8S2.C61H82N10O8S2.C59H78N10O9S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6;1-35(60-3)50(73)62-48(39-23-13-7-14-24-39)58(77)68-33-17-27-42(68)52(75)66-56-46(37-19-9-5-10-20-37)64-54(79-56)44(71)31-29-41(70)30-32-45(72)55-65-47(38-21-11-6-12-22-38)57(80-55)67-53(76)43-28-18-34-69(43)59(78)49(40-25-15-8-16-26-40)63-51(74)36(2)61-4/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77);5-6,9-12,19-22,35-36,39-43,48-49,60-61,70H,7-8,13-18,23-34H2,1-4H3,(H,62,73)(H,63,74)(H,66,75)(H,67,76)/t39-,40+,47-,48?,53-,54+;37-,38-,43-,44-,49-,50-;35-,36-,42-,43-,48-,49-/m000/s1
InChIKeyAEGNVRXIZCAVRC-OCLQDNORSA-N
MW3464.53 g/mol
LogP24.69
Rot. Bonds72

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 157087517) has the molecular formula C184H240N30O25S6 and a molecular weight of 3464.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID157087517
Molecular FormulaC184H240N30O25S6
Molecular Weight3464.53 g/mol
Exact Mass3461.68
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(O)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C64H80N10O8S2.C61H82N10O8S2.C59H78N10O9S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6;1-35(60-3)50(73)62-48(39-23-13-7-14-24-39)58(77)68-33-17-27-42(68)52(75)66-56-46(37-19-9-5-10-20-37)64-54(79-56)44(71)31-29-41(70)30-32-45(72)55-65-47(38-21-11-6-12-22-38)57(80-55)67-53(76)43-28-18-34-69(43)59(78)49(40-25-15-8-16-26-40)63-51(74)36(2)61-4/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77);5-6,9-12,19-22,35-36,39-43,48-49,60-61,70H,7-8,13-18,23-34H2,1-4H3,(H,62,73)(H,63,74)(H,66,75)(H,67,76)/t39-,40+,47-,48?,53-,54+;37-,38-,43-,44-,49-,50-;35-,36-,42-,43-,48-,49-/m000/s1
InChIKeyAEGNVRXIZCAVRC-OCLQDNORSA-N
XLogP24.69
TPSA743.23 Ų
H-Bond Donors19
H-Bond Acceptors43
Rotatable Bonds72
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003464.53
LogP ≤ 524.69
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1043

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 157087517) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(O)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCc2ccc(CCC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is AEGNVRXIZCAVRC-OCLQDNORSA-N. The full InChI is InChI=1S/C64H80N10O8S2.C61H82N10O8S2.C59H78N10O9S2/c1-39(65-3)55(77)67-53(45-23-13-7-14-24-45)63(81)73-37-17-27-47(73)57(79)71-61-51(43-19-9-5-10-20-43)69-59(83-61)49(75)35-33-41-29-31-42(32-30-41)34-36-50(76)60-70-52(44-21-11-6-12-22-44)62(84-60)72-58(80)48-28-18-38-74(48)64(82)54(46-25-15-8-16-26-46)68-56(78)40(2)66-4;1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6;1-35(60-3)50(73)62-48(39-23-13-7-14-24-39)58(77)68-33-17-27-42(68)52(75)66-56-46(37-19-9-5-10-20-37)64-54(79-56)44(71)31-29-41(70)30-32-45(72)55-65-47(38-21-11-6-12-22-38)57(80-55)67-53(76)43-28-18-34-69(43)59(78)49(40-25-15-8-16-26-40)63-51(74)36(2)61-4/h5-6,9-12,19-22,29-32,39-40,45-48,53-54,65-66H,7-8,13-18,23-28,33-38H2,1-4H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80);7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77);5-6,9-12,19-22,35-36,39-43,48-49,60-61,70H,7-8,13-18,23-34H2,1-4H3,(H,62,73)(H,63,74)(H,66,75)(H,67,76)/t39-,40+,47-,48?,53-,54+;37-,38-,43-,44-,49-,50-;35-,36-,42-,43-,48-,49-/m000/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 3464.53 g/mol, XLogP of 24.69, 72 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157087517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).