(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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide

C90H118N12O25S2 — CID 159126262

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide

(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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide (PubChem CID 159126262) has the molecular formula C90H118N12O25S2 and a molecular weight of 1832.13 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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide.

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide
• PubChem CID: 159126262
• Molecular Formula: C90H118N12O25S2
• Molecular Weight: 1832.13 g/mol
• Exact Mass: 1830.78
• 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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide
• SMILES: CC[C@]1(C)CCCN(Cc2c([C@@H](C)c3cc4c(cc3OC)N(C)C3[C@]45CCN4CCC[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)[nH]c3ccccc23)C1.O=C=O
• InChI: InChI=1S/C89H118N12O23S2.CO2/c1-7-86(4)30-17-34-100(50-86)48-59-57-23-15-16-24-62(57)95-76(59)52(3)58-43-60-66(45-69(58)122-6)99(5)82-88(60)32-36-101-35-18-31-87(8-2,81(88)101)83(118)89(82,121)70(105)47-93-85(120)123-37-38-125-126-49-56(79(114)115)42-68(104)65(44-75(110)111)96-78(113)61(90)46-92-77(112)55(39-53-19-11-9-12-20-53)41-67(103)64(40-54-21-13-10-14-22-54)94-72(107)29-33-91-71(106)26-25-63(80(116)117)97-84(119)98-73(124-51-102)27-28-74(108)109;2-1-3/h9-16,19-24,43,45,51-52,55-56,61,63-65,73,81-83,95,118,121H,7-8,17-18,25-42,44,46-50,90H2,1-6H3,(H,91,106)(H,92,112)(H,93,120)(H,94,107)(H,96,113)(H,108,109)(H,110,111)(H,114,115)(H,116,117)(H2,97,98,119);/t52-,55+,56-,61-,63-,64-,65-,73+,81-,82?,83+,86+,87+,88+,89-;/m0./s1
• InChIKey: KGHVDXDYSCMSED-LEJBPCCCSA-N
• XLogP: 4.87
• TPSA: 557.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	15
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'}

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide?

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide (CID 159126262) 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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide.

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide?

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide is CC[C@]1(C)CCCN(Cc2c([C@@H](C)c3cc4c(cc3OC)N(C)C3[C@]45CCN4CCC[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)[nH]c3ccccc23)C1.O=C=O.

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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide?

The InChIKey is KGHVDXDYSCMSED-LEJBPCCCSA-N. The full InChI is InChI=1S/C89H118N12O23S2.CO2/c1-7-86(4)30-17-34-100(50-86)48-59-57-23-15-16-24-62(57)95-76(59)52(3)58-43-60-66(45-69(58)122-6)99(5)82-88(60)32-36-101-35-18-31-87(8-2,81(88)101)83(118)89(82,121)70(105)47-93-85(120)123-37-38-125-126-49-56(79(114)115)42-68(104)65(44-75(110)111)96-78(113)61(90)46-92-77(112)55(39-53-19-11-9-12-20-53)41-67(103)64(40-54-21-13-10-14-22-54)94-72(107)29-33-91-71(106)26-25-63(80(116)117)97-84(119)98-73(124-51-102)27-28-74(108)109;2-1-3/h9-16,19-24,43,45,51-52,55-56,61,63-65,73,81-83,95,118,121H,7-8,17-18,25-42,44,46-50,90H2,1-6H3,(H,91,106)(H,92,112)(H,93,120)(H,94,107)(H,96,113)(H,108,109)(H,110,111)(H,114,115)(H,116,117)(H2,97,98,119);/t52-,55+,56-,61-,63-,64-,65-,73+,81-,82?,83+,86+,87+,88+,89-;/m0./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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide?

(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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide has a molecular weight of 1832.13 g/mol, XLogP of 4.87, 49 rotatable bonds, 15 hydrogen bond donors, and 27 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-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide is sourced from PubChem (CID 159126262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).