(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

C90H116N12O24S2 — CID 159664066

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (PubChem CID 159664066) has the molecular formula C90H116N12O24S2 and a molecular weight of 1814.11 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• PubChem CID: 159664066
• Molecular Formula: C90H116N12O24S2
• Molecular Weight: 1814.11 g/mol
• Exact Mass: 1812.77
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
• SMILES: CC[C@@H]1CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](O)[C@]3(O)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc3ccccc3)C(=O)O)[C@H]45)C2)C1O
• InChI: InChI=1S/C90H116N12O24S2/c1-6-54-38-53-45-87(3,76-58(28-33-102(48-53)79(54)115)57-21-14-15-22-62(57)96-76)60-42-59-66(44-69(60)124-5)100(4)83-89(59)30-34-101-32-16-29-88(7-2,82(89)101)84(120)90(83,123)70(106)47-94-86(122)125-35-36-127-128-49-56(80(116)117)41-68(105)65(43-75(111)112)97-78(114)61(91)46-93-77(113)55(37-51-17-10-8-11-18-51)40-67(104)64(39-52-19-12-9-13-20-52)95-72(108)27-31-92-71(107)24-23-63(81(118)119)98-85(121)99-73(126-50-103)25-26-74(109)110/h8-22,29,42,44,50,53-56,61,63-65,73,79,82-84,96,115,120,123H,6-7,23-28,30-41,43,45-49,91H2,1-5H3,(H,92,107)(H,93,113)(H,94,122)(H,95,108)(H,97,114)(H,109,110)(H,111,112)(H,116,117)(H,118,119)(H2,98,99,121)/t53?,54-,55-,56+,61+,63+,64+,65+,73-,79?,82+,83?,84-,87-,88-,89-,90+/m1/s1
• InChIKey: JHZRVTKQHVNYCL-BGAUDYJLSA-N
• XLogP: 3.99
• TPSA: 544.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.11
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid (CID 159664066) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is CC[C@@H]1CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](O)[C@]3(O)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc3ccccc3)C(=O)O)[C@H]45)C2)C1O.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

The InChIKey is JHZRVTKQHVNYCL-BGAUDYJLSA-N. The full InChI is InChI=1S/C90H116N12O24S2/c1-6-54-38-53-45-87(3,76-58(28-33-102(48-53)79(54)115)57-21-14-15-22-62(57)96-76)60-42-59-66(44-69(60)124-5)100(4)83-89(59)30-34-101-32-16-29-88(7-2,82(89)101)84(120)90(83,123)70(106)47-94-86(122)125-35-36-127-128-49-56(80(116)117)41-68(105)65(43-75(111)112)97-78(114)61(91)46-93-77(113)55(37-51-17-10-8-11-18-51)40-67(104)64(39-52-19-12-9-13-20-52)95-72(108)27-31-92-71(107)24-23-63(81(118)119)98-85(121)99-73(126-50-103)25-26-74(109)110/h8-22,29,42,44,50,53-56,61,63-65,73,79,82-84,96,115,120,123H,6-7,23-28,30-41,43,45-49,91H2,1-5H3,(H,92,107)(H,93,113)(H,94,122)(H,95,108)(H,97,114)(H,109,110)(H,111,112)(H,116,117)(H,118,119)(H2,98,99,121)/t53?,54-,55-,56+,61+,63+,64+,65+,73-,79?,82+,83?,84-,87-,88-,89-,90+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid has a molecular weight of 1814.11 g/mol, XLogP of 3.99, 46 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 159664066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).