(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid

C101H124N18O26S — CID 172980868

About (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid (PubChem CID 172980868) has the molecular formula C101H124N18O26S and a molecular weight of 2038.27 g/mol. Its IUPAC name is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid
• PubChem CID: 172980868
• Molecular Formula: C101H124N18O26S
• Molecular Weight: 2038.27 g/mol
• Exact Mass: 2036.87
• IUPAC Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid
• SMILES: CC[C@]1(O)CC2CN(CCC3=C(Cc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N/N=C(\C)c5ccc(N6C(=O)CC(SCC(CC(C)=O)C(=O)O)C6=O)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C62H74N6O12S.C39H50N12O14/c1-8-58(77)30-37-31-61(57(76)80-7,44-26-39-13-10-11-14-42(39)43(44)19-23-66(32-37)34-58)46-27-45-47(28-48(46)79-6)65(5)54-60(45)21-24-67-22-12-20-59(9-2,53(60)67)55(74)62(54,78)56(75)64-63-36(4)38-15-17-41(18-16-38)68-50(70)29-49(51(68)71)81-33-40(52(72)73)25-35(3)69;1-18(11-28(54)55)46-34(61)21(15-30(58)59)13-27(53)25(3-2-10-43-38(40)41)48-35(62)20(14-29(56)57)12-24(52)8-9-26(37(64)65)49-33(60)19-4-6-22(7-5-19)44-16-23-17-45-32-31(47-23)36(63)51-39(42)50-32/h10-18,20,27-28,37,40,49,53-55,74,77-78H,8-9,19,21-26,29-34H2,1-7H3,(H,64,75)(H,72,73);4-7,17-18,20-21,25-26,44H,2-3,8-16H2,1H3,(H,46,61)(H,48,62)(H,49,60)(H,54,55)(H,56,57)(H,58,59)(H,64,65)(H4,40,41,43)(H3,42,45,50,51,63)/b63-36+;/t37?,40?,49?,53-,54+,55+,58-,59+,60+,61+,62-;18-,20+,21+,25+,26+/m01/s1
• InChIKey: UMYWPDUURQPGFR-YHYMSDKYSA-N
• XLogP: 3.65
• TPSA: 683.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.27
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid?

The IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid (CID 172980868) is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid.

What is the SMILES notation for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid?

The canonical SMILES for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid is CC[C@]1(O)CC2CN(CCC3=C(Cc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N/N=C(\C)c5ccc(N6C(=O)CC(SCC(CC(C)=O)C(=O)O)C6=O)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid?

The InChIKey is UMYWPDUURQPGFR-YHYMSDKYSA-N. The full InChI is InChI=1S/C62H74N6O12S.C39H50N12O14/c1-8-58(77)30-37-31-61(57(76)80-7,44-26-39-13-10-11-14-42(39)43(44)19-23-66(32-37)34-58)46-27-45-47(28-48(46)79-6)65(5)54-60(45)21-24-67-22-12-20-59(9-2,53(60)67)55(74)62(54,78)56(75)64-63-36(4)38-15-17-41(18-16-38)68-50(70)29-49(51(68)71)81-33-40(52(72)73)25-35(3)69;1-18(11-28(54)55)46-34(61)21(15-30(58)59)13-27(53)25(3-2-10-43-38(40)41)48-35(62)20(14-29(56)57)12-24(52)8-9-26(37(64)65)49-33(60)19-4-6-22(7-5-19)44-16-23-17-45-32-31(47-23)36(63)51-39(42)50-32/h10-18,20,27-28,37,40,49,53-55,74,77-78H,8-9,19,21-26,29-34H2,1-7H3,(H,64,75)(H,72,73);4-7,17-18,20-21,25-26,44H,2-3,8-16H2,1H3,(H,46,61)(H,48,62)(H,49,60)(H,54,55)(H,56,57)(H,58,59)(H,64,65)(H4,40,41,43)(H3,42,45,50,51,63)/b63-36+;/t37?,40?,49?,53-,54+,55+,58-,59+,60+,61+,62-;18-,20+,21+,25+,26+/m01/s1.

What are the key properties of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid?

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 2038.27 g/mol, XLogP of 3.65, 43 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(2R)-1-carboxypropan-2-yl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;(2R)-2-[[1-[4-[(E)-N-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[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]-C-methylcarbonimidoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 172980868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).