(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid

C88H114N20O26S2 — CID 121404473

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 121404473) has the molecular formula C88H114N20O26S2 and a molecular weight of 1932.13 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid
• PubChem CID: 121404473
• Molecular Formula: C88H114N20O26S2
• Molecular Weight: 1932.13 g/mol
• Exact Mass: 1930.77
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)CONNC(=O)OCCSSC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CN3CCN(CCNC(=O)C[C@H](NC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)CC3)C(=O)O)C(=O)O)C(=O)O)C2)C1
• InChI: InChI=1S/C88H114N20O26S2/c1-6-84(129)38-47-39-87(81(127)132-5,69-52(19-24-107(42-47)45-84)51-11-8-9-12-55(51)98-69)54-33-53-61(37-62(54)131-4)104(3)79-86(53)21-25-108-23-10-20-85(7-2,78(86)108)80(126)88(79,130)46-134-103-102-83(128)133-31-32-135-136-44-60(77(124)125)97-66(112)35-58(75(120)121)95-65(111)36-59(76(122)123)96-67(113)43-106-29-27-105(28-30-106)26-22-90-64(110)34-57(74(118)119)94-63(109)18-17-56(73(116)117)99-71(114)48-13-15-49(16-14-48)91-40-50-41-92-70-68(93-50)72(115)101-82(89)100-70/h8-16,20,33,37,41,47,56-60,78-80,91,98,103,126,129-130H,6-7,17-19,21-32,34-36,38-40,42-46H2,1-5H3,(H,90,110)(H,94,109)(H,95,111)(H,96,113)(H,97,112)(H,99,114)(H,102,128)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H3,89,92,100,101,115)/t47?,56-,57-,58-,59-,60-,78?,79?,80+,84-,85+,86?,87-,88-/m0/s1
• InChIKey: LRBLTSCOSHNLKT-NPUNPWRQSA-N
• XLogP: -1.14
• TPSA: 658.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.13
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid (CID 121404473) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)CONNC(=O)OCCSSC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CN3CCN(CCNC(=O)C[C@H](NC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)CC3)C(=O)O)C(=O)O)C(=O)O)C2)C1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid?

The InChIKey is LRBLTSCOSHNLKT-NPUNPWRQSA-N. The full InChI is InChI=1S/C88H114N20O26S2/c1-6-84(129)38-47-39-87(81(127)132-5,69-52(19-24-107(42-47)45-84)51-11-8-9-12-55(51)98-69)54-33-53-61(37-62(54)131-4)104(3)79-86(53)21-25-108-23-10-20-85(7-2,78(86)108)80(126)88(79,130)46-134-103-102-83(128)133-31-32-135-136-44-60(77(124)125)97-66(112)35-58(75(120)121)95-65(111)36-59(76(122)123)96-67(113)43-106-29-27-105(28-30-106)26-22-90-64(110)34-57(74(118)119)94-63(109)18-17-56(73(116)117)99-71(114)48-13-15-49(16-14-48)91-40-50-41-92-70-68(93-50)72(115)101-82(89)100-70/h8-16,20,33,37,41,47,56-60,78-80,91,98,103,126,129-130H,6-7,17-19,21-32,34-36,38-40,42-46H2,1-5H3,(H,90,110)(H,94,109)(H,95,111)(H,96,113)(H,97,112)(H,99,114)(H,102,128)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H3,89,92,100,101,115)/t47?,56-,57-,58-,59-,60-,78?,79?,80+,84-,85+,86?,87-,88-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 1932.13 g/mol, XLogP of -1.14, 43 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1S)-1-carboxy-3-[2-[4-[2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-[2-[[[(10R,11R,12R)-12-ethyl-4-[(13S,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-tetraen-10-yl]methoxyamino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121404473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).