2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

C46H47N11O15S2 — CID 136507392

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 136507392) has the molecular formula C46H47N11O15S2 and a molecular weight of 1058.08 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 136507392
• Molecular Formula: C46H47N11O15S2
• Molecular Weight: 1058.08 g/mol
• Exact Mass: 1057.27
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C(=O)OCc1ccc(SSC[C@H](NC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C46H47N11O15S2/c1-20-34(59)33-31(35(60)36(20)69-2)26(18-71-44(48)67)46(70-3)37-29(16-56(33)46)57(37)45(68)72-17-21-4-10-25(11-5-21)74-73-19-28(42(65)66)52-30(58)13-12-27(41(63)64)53-39(61)22-6-8-23(9-7-22)49-14-24-15-50-38-32(51-24)40(62)55-43(47)54-38/h4-11,15,26-29,37,49H,12-14,16-19H2,1-3H3,(H2,48,67)(H,52,58)(H,53,61)(H,63,64)(H,65,66)(H3,47,50,54,55,62)/t26-,27?,28+,29+,37+,46-,57?/m1/s1
• InChIKey: KJJJZCMZSCFIQX-RIASITQSSA-N
• XLogP: 1.28
• TPSA: 379.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.08
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 136507392) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C(=O)OCc1ccc(SSC[C@H](NC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is KJJJZCMZSCFIQX-RIASITQSSA-N. The full InChI is InChI=1S/C46H47N11O15S2/c1-20-34(59)33-31(35(60)36(20)69-2)26(18-71-44(48)67)46(70-3)37-29(16-56(33)46)57(37)45(68)72-17-21-4-10-25(11-5-21)74-73-19-28(42(65)66)52-30(58)13-12-27(41(63)64)53-39(61)22-6-8-23(9-7-22)49-14-24-15-50-38-32(51-24)40(62)55-43(47)54-38/h4-11,15,26-29,37,49H,12-14,16-19H2,1-3H3,(H2,48,67)(H,52,58)(H,53,61)(H,63,64)(H,65,66)(H3,47,50,54,55,62)/t26-,27?,28+,29+,37+,46-,57?/m1/s1.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 1058.08 g/mol, XLogP of 1.28, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[[4-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136507392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).