2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

C40H46N12O12S2 — CID 136659416

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 136659416) has the molecular formula C40H46N12O12S2 and a molecular weight of 951.01 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 136659416
• Molecular Formula: C40H46N12O12S2
• Molecular Weight: 951.01 g/mol
• Exact Mass: 950.28
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: CO[C@@]12C(=COC(N)=O)c3c(O)c(NCCSSCC(NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)c(C)c(O)c3N1C[C@H]1[C@@H]2N1C
• InChI: InChI=1S/C40H46N12O12S2/c1-17-27(31(55)26-21(15-64-39(42)62)40(63-3)32-24(51(32)2)14-52(40)29(26)30(17)54)43-10-11-65-66-16-23(37(60)61)47-25(53)9-8-22(36(58)59)48-34(56)18-4-6-19(7-5-18)44-12-20-13-45-33-28(46-20)35(57)50-38(41)49-33/h4-7,13,15,22-24,32,43-44,54-55H,8-12,14,16H2,1-3H3,(H2,42,62)(H,47,53)(H,48,56)(H,58,59)(H,60,61)(H3,41,45,49,50,57)/t22?,23?,24-,32-,40+,51?/m0/s1
• InChIKey: WMIUCDZFABBXSO-XMMDQYJTSA-N
• XLogP: 0.95
• TPSA: 362.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.01
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 136659416) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-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-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is CO[C@@]12C(=COC(N)=O)c3c(O)c(NCCSSCC(NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)c(C)c(O)c3N1C[C@H]1[C@@H]2N1C.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is WMIUCDZFABBXSO-XMMDQYJTSA-N. The full InChI is InChI=1S/C40H46N12O12S2/c1-17-27(31(55)26-21(15-64-39(42)62)40(63-3)32-24(51(32)2)14-52(40)29(26)30(17)54)43-10-11-65-66-16-23(37(60)61)47-25(53)9-8-22(36(58)59)48-34(56)18-4-6-19(7-5-18)44-12-20-13-45-33-28(46-20)35(57)50-38(41)49-33/h4-7,13,15,22-24,32,43-44,54-55H,8-12,14,16H2,1-3H3,(H2,42,62)(H,47,53)(H,48,56)(H,58,59)(H,60,61)(H3,41,45,49,50,57)/t22?,23?,24-,32-,40+,51?/m0/s1.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 951.01 g/mol, XLogP of 0.95, 20 rotatable bonds, 11 hydrogen bond donors, and 20 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-[[2-[2-[[(4S,6S,7R)-8-(carbamoyloxymethylidene)-10,13-dihydroxy-7-methoxy-5,12-dimethyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-trien-11-yl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136659416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).