(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

C72H84N8O22S3 — CID 160972166

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (PubChem CID 160972166) has the molecular formula C72H84N8O22S3 and a molecular weight of 1509.70 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• PubChem CID: 160972166
• Molecular Formula: C72H84N8O22S3
• Molecular Weight: 1509.70 g/mol
• Exact Mass: 1508.49
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• SMILES: CC[C@@]1(OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
• InChI: InChI=1S/C72H84N8O22S3/c1-2-72(51-35-56-49-32-45-20-13-12-19-44(45)31-47(49)38-80(56)66(92)50(51)39-100-69(72)97)102-71(98)99-27-28-104-105-40-48(67(93)94)34-58(83)55(36-63(88)89)77-65(91)52(73)37-75-64(90)46(29-42-15-7-5-8-16-42)33-57(82)54(30-43-17-9-6-10-18-43)76-60(85)21-11-3-4-14-26-74-59(84)23-22-53(68(95)96)78-70(103)79-61(101-41-81)24-25-62(86)87/h5-10,12-13,15-20,31-32,35,41,46,48,52-55,61H,2-4,11,14,21-30,33-34,36-40,73H2,1H3,(H,74,84)(H,75,90)(H,76,85)(H,77,91)(H,86,87)(H,88,89)(H,93,94)(H,95,96)(H2,78,79,103)/t46-,48+,52+,53+,54+,55+,61-,72+/m1/s1
• InChIKey: VVSDEKFOXFSCQS-FRSKMWTPSA-N
• XLogP: 4.96
• TPSA: 459.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (CID 160972166) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is CC[C@@]1(OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The InChIKey is VVSDEKFOXFSCQS-FRSKMWTPSA-N. The full InChI is InChI=1S/C72H84N8O22S3/c1-2-72(51-35-56-49-32-45-20-13-12-19-44(45)31-47(49)38-80(56)66(92)50(51)39-100-69(72)97)102-71(98)99-27-28-104-105-40-48(67(93)94)34-58(83)55(36-63(88)89)77-65(91)52(73)37-75-64(90)46(29-42-15-7-5-8-16-42)33-57(82)54(30-43-17-9-6-10-18-43)76-60(85)21-11-3-4-14-26-74-59(84)23-22-53(68(95)96)78-70(103)79-61(101-41-81)24-25-62(86)87/h5-10,12-13,15-20,31-32,35,41,46,48,52-55,61H,2-4,11,14,21-30,33-34,36-40,73H2,1H3,(H,74,84)(H,75,90)(H,76,85)(H,77,91)(H,86,87)(H,88,89)(H,93,94)(H,95,96)(H2,78,79,103)/t46-,48+,52+,53+,54+,55+,61-,72+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid has a molecular weight of 1509.70 g/mol, XLogP of 4.96, 45 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 160972166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).