(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C182H253N31O62S — CID 159082508

IUPAC(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](CNS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C50H66N8O16.C48H64N8O16.C42H62N8O16S.C42H61N7O14/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61;1-7-12-32(41(64)47(70)49-23-38(62)63)52-45(68)35-22-29(51-42(65)28-13-11-16-31(21-28)72-30-14-9-8-10-15-30)24-56(35)48(71)40(26(4)5)55-46(69)39(25(2)3)54-44(67)34(18-20-37(60)61)53-43(66)33(50-27(6)57)17-19-36(58)59;1-7-11-27(36(58)41(63)43-20-33(56)57)46-39(61)30-18-25(19-44-67(65,66)26-12-9-8-10-13-26)21-50(30)42(64)35(23(4)5)49-40(62)34(22(2)3)48-38(60)29(15-17-32(54)55)47-37(59)28(45-24(6)51)14-16-31(52)53;1-7-11-27(36(57)41(62)43-20-33(55)56)45-39(60)30-19-26(18-25-12-9-8-10-13-25)21-49(30)42(63)35(23(4)5)48-40(61)34(22(2)3)47-38(59)29(15-17-32(53)54)46-37(58)28(44-24(6)50)14-16-31(51)52/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65);8-11,13-16,21,25-26,29,32-35,39-40H,7,12,17-20,22-24H2,1-6H3,(H,49,70)(H,50,57)(H,51,65)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H,58,59)(H,60,61)(H,62,63);8-10,12-13,22-23,25,27-30,34-35,44H,7,11,14-21H2,1-6H3,(H,43,63)(H,45,51)(H,46,61)(H,47,59)(H,48,60)(H,49,62)(H,52,53)(H,54,55)(H,56,57);8-10,12-13,22-23,26-30,34-35H,7,11,14-21H2,1-6H3,(H,43,62)(H,44,50)(H,45,60)(H,46,58)(H,47,59)(H,48,61)(H,51,52)(H,53,54)(H,55,56)/t28-,34+,35+,36+,37+,41+,42+;29-,32+,33+,34+,35+,39+,40+;25-,27-,28-,29-,30-,34-,35-;26-,27+,28+,29+,30+,34+,35+/m1101/s1
InChIKeyKBANAAZWGXXRSN-VXGIJDPOSA-N
MW3899.25 g/mol
LogP-1.48
Rot. Bonds109

About (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 159082508) has the molecular formula C182H253N31O62S and a molecular weight of 3899.25 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID159082508
Molecular FormulaC182H253N31O62S
Molecular Weight3899.25 g/mol
Exact Mass3896.73
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](CNS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C50H66N8O16.C48H64N8O16.C42H62N8O16S.C42H61N7O14/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61;1-7-12-32(41(64)47(70)49-23-38(62)63)52-45(68)35-22-29(51-42(65)28-13-11-16-31(21-28)72-30-14-9-8-10-15-30)24-56(35)48(71)40(26(4)5)55-46(69)39(25(2)3)54-44(67)34(18-20-37(60)61)53-43(66)33(50-27(6)57)17-19-36(58)59;1-7-11-27(36(58)41(63)43-20-33(56)57)46-39(61)30-18-25(19-44-67(65,66)26-12-9-8-10-13-26)21-50(30)42(64)35(23(4)5)49-40(62)34(22(2)3)48-38(60)29(15-17-32(54)55)47-37(59)28(45-24(6)51)14-16-31(52)53;1-7-11-27(36(57)41(62)43-20-33(55)56)45-39(60)30-19-26(18-25-12-9-8-10-13-25)21-49(30)42(63)35(23(4)5)48-40(61)34(22(2)3)47-38(59)29(15-17-32(53)54)46-37(58)28(44-24(6)50)14-16-31(51)52/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65);8-11,13-16,21,25-26,29,32-35,39-40H,7,12,17-20,22-24H2,1-6H3,(H,49,70)(H,50,57)(H,51,65)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H,58,59)(H,60,61)(H,62,63);8-10,12-13,22-23,25,27-30,34-35,44H,7,11,14-21H2,1-6H3,(H,43,63)(H,45,51)(H,46,61)(H,47,59)(H,48,60)(H,49,62)(H,52,53)(H,54,55)(H,56,57);8-10,12-13,22-23,26-30,34-35H,7,11,14-21H2,1-6H3,(H,43,62)(H,44,50)(H,45,60)(H,46,58)(H,47,59)(H,48,61)(H,51,52)(H,53,54)(H,55,56)/t28-,34+,35+,36+,37+,41+,42+;29-,32+,33+,34+,35+,39+,40+;25-,27-,28-,29-,30-,34-,35-;26-,27+,28+,29+,30+,34+,35+/m1101/s1
InChIKeyKBANAAZWGXXRSN-VXGIJDPOSA-N
XLogP-1.48
TPSA1418.35 Ų
H-Bond Donors39
H-Bond Acceptors50
Rotatable Bonds109
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003899.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1050

Analyze (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 159082508) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H]1C[C@@H](CNS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.CCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KBANAAZWGXXRSN-VXGIJDPOSA-N. The full InChI is InChI=1S/C50H66N8O16.C48H64N8O16.C42H62N8O16S.C42H61N7O14/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61;1-7-12-32(41(64)47(70)49-23-38(62)63)52-45(68)35-22-29(51-42(65)28-13-11-16-31(21-28)72-30-14-9-8-10-15-30)24-56(35)48(71)40(26(4)5)55-46(69)39(25(2)3)54-44(67)34(18-20-37(60)61)53-43(66)33(50-27(6)57)17-19-36(58)59;1-7-11-27(36(58)41(63)43-20-33(56)57)46-39(61)30-18-25(19-44-67(65,66)26-12-9-8-10-13-26)21-50(30)42(64)35(23(4)5)49-40(62)34(22(2)3)48-38(60)29(15-17-32(54)55)47-37(59)28(45-24(6)51)14-16-31(52)53;1-7-11-27(36(57)41(62)43-20-33(55)56)45-39(60)30-19-26(18-25-12-9-8-10-13-25)21-49(30)42(63)35(23(4)5)48-40(61)34(22(2)3)47-38(59)29(15-17-32(53)54)46-37(58)28(44-24(6)50)14-16-31(51)52/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65);8-11,13-16,21,25-26,29,32-35,39-40H,7,12,17-20,22-24H2,1-6H3,(H,49,70)(H,50,57)(H,51,65)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H,58,59)(H,60,61)(H,62,63);8-10,12-13,22-23,25,27-30,34-35,44H,7,11,14-21H2,1-6H3,(H,43,63)(H,45,51)(H,46,61)(H,47,59)(H,48,60)(H,49,62)(H,52,53)(H,54,55)(H,56,57);8-10,12-13,22-23,26-30,34-35H,7,11,14-21H2,1-6H3,(H,43,62)(H,44,50)(H,45,60)(H,46,58)(H,47,59)(H,48,61)(H,51,52)(H,53,54)(H,55,56)/t28-,34+,35+,36+,37+,41+,42+;29-,32+,33+,34+,35+,39+,40+;25-,27-,28-,29-,30-,34-,35-;26-,27+,28+,29+,30+,34+,35+/m1101/s1.
What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3899.25 g/mol, XLogP of -1.48, 109 rotatable bonds, 39 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzenesulfonamidomethyl)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzyl-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(3-phenoxybenzoyl)amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159082508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).