(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid

C64H79N13O13S2 — CID 137181476

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid (PubChem CID 137181476) has the molecular formula C64H79N13O13S2 and a molecular weight of 1302.55 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid
• PubChem CID: 137181476
• Molecular Formula: C64H79N13O13S2
• Molecular Weight: 1302.55 g/mol
• Exact Mass: 1301.54
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid
• SMILES: CCC(O)(CC)C[C@H]1CNCCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1
• InChI: InChI=1S/C64H79N13O13S2/c1-7-60(86,8-2)29-35-30-63(57(84)89-6,48-40(19-22-66-31-35)39-13-10-11-14-43(39)70-48)42-27-41-45(28-46(42)88-5)76(4)54-62(41)21-24-77-23-12-20-61(9-3,53(62)77)55(82)64(54,87)56(83)74-75-59(85)90-25-26-91-92-34-44(52(80)81)71-50(78)36-15-17-37(18-16-36)67-32-38-33-68-49-47(69-38)51(79)73-58(65)72-49/h10-18,20,27-28,33,35,44,53-55,66-67,70,82,86-87H,7-9,19,21-26,29-32,34H2,1-6H3,(H,71,78)(H,74,83)(H,75,85)(H,80,81)(H3,65,68,72,73,79)/t35-,44+,53+,54-,55-,61-,62-,63+,64+/m1/s1
• InChIKey: RSNDUACTWJQCPM-RAXFXMMGSA-N
• XLogP: 4.17
• TPSA: 373.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid (CID 137181476) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid is CCC(O)(CC)C[C@H]1CNCCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid?

The InChIKey is RSNDUACTWJQCPM-RAXFXMMGSA-N. The full InChI is InChI=1S/C64H79N13O13S2/c1-7-60(86,8-2)29-35-30-63(57(84)89-6,48-40(19-22-66-31-35)39-13-10-11-14-43(39)70-48)42-27-41-45(28-46(42)88-5)76(4)54-62(41)21-24-77-23-12-20-61(9-3,53(62)77)55(82)64(54,87)56(83)74-75-59(85)90-25-26-91-92-34-44(52(80)81)71-50(78)36-15-17-37(18-16-36)67-32-38-33-68-49-47(69-38)51(79)73-58(65)72-49/h10-18,20,27-28,33,35,44,53-55,66-67,70,82,86-87H,7-9,19,21-26,29-32,34H2,1-6H3,(H,71,78)(H,74,83)(H,75,85)(H,80,81)(H3,65,68,72,73,79)/t35-,44+,53+,54-,55-,61-,62-,63+,64+/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid has a molecular weight of 1302.55 g/mol, XLogP of 4.17, 21 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(5S,7S)-5-(2-ethyl-2-hydroxybutyl)-7-methoxycarbonyl-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-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]propanoic acid is sourced from PubChem (CID 137181476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).