(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C63H79N9O17S2 — CID 59843405

About (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 59843405) has the molecular formula C63H79N9O17S2 and a molecular weight of 1298.50 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• PubChem CID: 59843405
• Molecular Formula: C63H79N9O17S2
• Molecular Weight: 1298.50 g/mol
• Exact Mass: 1297.50
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCc5ccc(SSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC)C(=O)O)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C63H79N9O17S2/c1-7-59(85)28-35-29-62(57(83)88-6,49-38(18-22-71(30-35)33-59)37-12-9-10-13-41(37)65-49)40-24-39-45(27-46(40)87-5)70(4)54-61(39)20-23-72-21-11-19-60(8-2,53(61)72)55(81)63(54,86)56(82)68-69-58(84)89-31-34-14-16-36(17-15-34)91-90-32-44(52(79)80)67-51(78)43(26-48(75)76)66-50(77)42(64-3)25-47(73)74/h9-17,19,24,27,35,42-44,53-55,64-65,81,85-86H,7-8,18,20-23,25-26,28-33H2,1-6H3,(H,66,77)(H,67,78)(H,68,82)(H,69,84)(H,73,74)(H,75,76)(H,79,80)/t35-,42+,43+,44+,53+,54-,55-,59+,60-,61-,62+,63+/m1/s1
• InChIKey: YKNFOSPCTSECOI-AUHVPHLFSA-N
• XLogP: 2.54
• TPSA: 371.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 59843405) is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCc5ccc(SSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC)C(=O)O)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The InChIKey is YKNFOSPCTSECOI-AUHVPHLFSA-N. The full InChI is InChI=1S/C63H79N9O17S2/c1-7-59(85)28-35-29-62(57(83)88-6,49-38(18-22-71(30-35)33-59)37-12-9-10-13-41(37)65-49)40-24-39-45(27-46(40)87-5)70(4)54-61(39)20-23-72-21-11-19-60(8-2,53(61)72)55(81)63(54,86)56(82)68-69-58(84)89-31-34-14-16-36(17-15-34)91-90-32-44(52(79)80)67-51(78)43(26-48(75)76)66-50(77)42(64-3)25-47(73)74/h9-17,19,24,27,35,42-44,53-55,64-65,81,85-86H,7-8,18,20-23,25-26,28-33H2,1-6H3,(H,66,77)(H,67,78)(H,68,82)(H,69,84)(H,73,74)(H,75,76)(H,79,80)/t35-,42+,43+,44+,53+,54-,55-,59+,60-,61-,62+,63+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 1298.50 g/mol, XLogP of 2.54, 22 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[4-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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-tetraene-10-carbonyl]amino]carbamoyloxymethyl]phenyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59843405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).