(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

C111H186N20O24S2 — CID 159609653

About (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide (PubChem CID 159609653) has the molecular formula C111H186N20O24S2 and a molecular weight of 2248.96 g/mol. Its IUPAC name is (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
• PubChem CID: 159609653
• Molecular Formula: C111H186N20O24S2
• Molecular Weight: 2248.96 g/mol
• Exact Mass: 2247.34
• IUPAC Name: (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CC.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C57H96N8O10S.C54H90N12O14S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25-52(70)60-43(34-37-76-5)50(68)31-33-53(71)61-47(39-41-26-28-42(66)29-27-41)55(73)62-44(30-32-51(59)69)54(72)63-45(23-20-21-35-58)57(75)65-36-22-24-48(65)56(74)64-46(38-40(3)4)49(67)7-2;1-30(2)22-35(48(56)76)25-42(70)40(12-9-20-62-54(59)60)64-51(79)36(23-33-13-15-38(69)16-14-33)26-43(71)39(11-6-7-18-55)63-52(80)37(28-46(74)75)27-45(73)47(32(4)68)66-50(78)34(17-21-81-5)24-44(72)41(29-67)65-49(77)31(3)10-8-19-61-53(57)58/h26-29,40,43-48,66H,6-25,30-39,58H2,1-5H3,(H2,59,69)(H,60,70)(H,61,71)(H,62,73)(H,63,72)(H,64,74);13-16,30-32,34-37,39-41,47,67-69H,6-12,17-29,55H2,1-5H3,(H2,56,76)(H,63,80)(H,64,79)(H,65,77)(H,66,78)(H,74,75)(H4,57,58,61)(H4,59,60,62)/t43-,44-,45-,46-,47-,48-;31-,32+,34+,35+,36+,37-,39-,40-,41-,47-/m00/s1
• InChIKey: MMNCJHHCXDSVLK-WVPYPMATSA-N
• XLogP: 5.53
• TPSA: 769.87 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 87
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.96
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The IUPAC name of (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide (CID 159609653) is (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide.

What is the SMILES notation for (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The canonical SMILES for (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CC.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

The InChIKey is MMNCJHHCXDSVLK-WVPYPMATSA-N. The full InChI is InChI=1S/C57H96N8O10S.C54H90N12O14S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-25-52(70)60-43(34-37-76-5)50(68)31-33-53(71)61-47(39-41-26-28-42(66)29-27-41)55(73)62-44(30-32-51(59)69)54(72)63-45(23-20-21-35-58)57(75)65-36-22-24-48(65)56(74)64-46(38-40(3)4)49(67)7-2;1-30(2)22-35(48(56)76)25-42(70)40(12-9-20-62-54(59)60)64-51(79)36(23-33-13-15-38(69)16-14-33)26-43(71)39(11-6-7-18-55)63-52(80)37(28-46(74)75)27-45(73)47(32(4)68)66-50(78)34(17-21-81-5)24-44(72)41(29-67)65-49(77)31(3)10-8-19-61-53(57)58/h26-29,40,43-48,66H,6-25,30-39,58H2,1-5H3,(H2,59,69)(H,60,70)(H,61,71)(H,62,73)(H,63,72)(H,64,74);13-16,30-32,34-37,39-41,47,67-69H,6-12,17-29,55H2,1-5H3,(H2,56,76)(H,63,80)(H,64,79)(H,65,77)(H,66,78)(H,74,75)(H4,57,58,61)(H4,59,60,62)/t43-,44-,45-,46-,47-,48-;31-,32+,34+,35+,36+,37-,39-,40-,41-,47-/m00/s1.

What are the key properties of (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide?

(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide has a molecular weight of 2248.96 g/mol, XLogP of 5.53, 87 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide is sourced from PubChem (CID 159609653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).