(2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

C77H97N9O25S2 — CID 161352973

About (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

(2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (PubChem CID 161352973) has the molecular formula C77H97N9O25S2 and a molecular weight of 1612.79 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• PubChem CID: 161352973
• Molecular Formula: C77H97N9O25S2
• Molecular Weight: 1612.79 g/mol
• Exact Mass: 1611.60
• IUPAC Name: (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• SMILES: COc1cc2c(cc1OC(=O)OCCSSC[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)N[C@H](O)CCCCCCNC(=O)CC[C@@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O)[C@H](O)N(CCCN1CCCCC1)C1=C2C(=O)c2cc3c(cc21)OCO3
• InChI: InChI=1S/C77H97N9O25S2/c1-106-59-36-49-52(73(99)86(29-15-28-85-26-13-6-14-27-85)69-50-37-60-61(110-44-109-60)38-51(50)70(96)68(49)69)39-62(59)111-77(105)107-30-31-112-113-42-48(74(100)101)35-58(89)56(40-67(94)95)82-72(98)53(78)41-80-71(97)47(32-45-16-7-4-8-17-45)34-57(88)55(33-46-18-9-5-10-19-46)81-64(91)20-11-2-3-12-25-79-63(90)22-21-54(75(102)103)83-76(104)84-65(108-43-87)23-24-66(92)93/h4-5,7-10,16-19,36-39,43,47-48,53-56,64-65,73,81,91,99H,2-3,6,11-15,20-35,40-42,44,78H2,1H3,(H,79,90)(H,80,97)(H,82,98)(H,92,93)(H,94,95)(H,100,101)(H,102,103)(H2,83,84,104)/t47-,48-,53+,54-,55+,56+,64-,65-,73+/m1/s1
• InChIKey: PWJHZEIFUUNOLA-WUFOGKBMSA-N
• XLogP: 4.93
• TPSA: 503.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The IUPAC name of (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (CID 161352973) is (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is COc1cc2c(cc1OC(=O)OCCSSC[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)N[C@H](O)CCCCCCNC(=O)CC[C@@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O)[C@H](O)N(CCCN1CCCCC1)C1=C2C(=O)c2cc3c(cc21)OCO3.

What is the InChIKey of (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The InChIKey is PWJHZEIFUUNOLA-WUFOGKBMSA-N. The full InChI is InChI=1S/C77H97N9O25S2/c1-106-59-36-49-52(73(99)86(29-15-28-85-26-13-6-14-27-85)69-50-37-60-61(110-44-109-60)38-51(50)70(96)68(49)69)39-62(59)111-77(105)107-30-31-112-113-42-48(74(100)101)35-58(89)56(40-67(94)95)82-72(98)53(78)41-80-71(97)47(32-45-16-7-4-8-17-45)34-57(88)55(33-46-18-9-5-10-19-46)81-64(91)20-11-2-3-12-25-79-63(90)22-21-54(75(102)103)83-76(104)84-65(108-43-87)23-24-66(92)93/h4-5,7-10,16-19,36-39,43,47-48,53-56,64-65,73,81,91,99H,2-3,6,11-15,20-35,40-42,44,78H2,1H3,(H,79,90)(H,80,97)(H,82,98)(H,92,93)(H,94,95)(H,100,101)(H,102,103)(H2,83,84,104)/t47-,48-,53+,54-,55+,56+,64-,65-,73+/m1/s1.

What are the key properties of (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

(2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid has a molecular weight of 1612.79 g/mol, XLogP of 4.93, 50 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(1R)-7-[[(4R)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-1-hydroxyheptyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-hydroxy-15-methoxy-11-oxo-20-(3-piperidin-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 161352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).