(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid

C64H88N12O18S2 — CID 59624078

About (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 59624078) has the molecular formula C64H88N12O18S2 and a molecular weight of 1377.61 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 59624078
• Molecular Formula: C64H88N12O18S2
• Molecular Weight: 1377.61 g/mol
• Exact Mass: 1376.58
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-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)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C64H88N12O18S2/c1-7-60(90)29-35-30-63(57(88)93-6,48-37(16-21-75(31-35)33-60)36-14-9-10-15-40(36)68-48)39-25-38-44(28-45(39)92-5)74(4)54-62(38)18-22-76-20-12-17-61(8-2,53(62)76)55(86)64(54,91)56(87)72-73-59(89)94-23-24-95-96-32-43(52(84)85)71-51(83)42(27-47(79)80)70-50(82)41(26-46(77)78)69-49(81)34(3)13-11-19-67-58(65)66/h9-10,12,14-15,17,25,28,34-35,41-43,53-55,68,86,90-91H,7-8,11,13,16,18-24,26-27,29-33H2,1-6H3,(H,69,81)(H,70,82)(H,71,83)(H,72,87)(H,73,89)(H,77,78)(H,79,80)(H,84,85)(H4,65,66,67)/t34-,35+,41-,42-,43-,53-,54+,55+,60-,61+,62+,63-,64-/m0/s1
• InChIKey: WKXGPZANBBLTHR-LKSSJGIESA-N
• XLogP: 0.56
• TPSA: 452.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.61
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid (CID 59624078) is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-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)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)CCCN=C(N)N)C(=O)O)[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-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WKXGPZANBBLTHR-LKSSJGIESA-N. The full InChI is InChI=1S/C64H88N12O18S2/c1-7-60(90)29-35-30-63(57(88)93-6,48-37(16-21-75(31-35)33-60)36-14-9-10-15-40(36)68-48)39-25-38-44(28-45(39)92-5)74(4)54-62(38)18-22-76-20-12-17-61(8-2,53(62)76)55(86)64(54,91)56(87)72-73-59(89)94-23-24-95-96-32-43(52(84)85)71-51(83)42(27-47(79)80)70-50(82)41(26-46(77)78)69-49(81)34(3)13-11-19-67-58(65)66/h9-10,12,14-15,17,25,28,34-35,41-43,53-55,68,86,90-91H,7-8,11,13,16,18-24,26-27,29-33H2,1-6H3,(H,69,81)(H,70,82)(H,71,83)(H,72,87)(H,73,89)(H,77,78)(H,79,80)(H,84,85)(H4,65,66,67)/t34-,35+,41-,42-,43-,53-,54+,55+,60-,61+,62+,63-,64-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1377.61 g/mol, XLogP of 0.56, 27 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(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]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59624078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).