2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid

C47H57N15O14S2 — CID 137117542

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 137117542) has the molecular formula C47H57N15O14S2 and a molecular weight of 1120.20 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 137117542
• Molecular Formula: C47H57N15O14S2
• Molecular Weight: 1120.20 g/mol
• Exact Mass: 1119.37
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)/C(=N\CCSSCCC(=O)NN=C(C)CCC(=O)NCC(NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12
• InChI: InChI=1S/C47H57N15O14S2/c1-21(60-61-32(65)12-14-77-78-15-13-50-34-22(2)37(66)36-33(38(34)67)26(20-76-46(49)74)47(75-3)39-29(56-39)19-62(36)47)4-10-30(63)52-18-28(44(72)73)55-31(64)11-9-27(43(70)71)57-41(68)23-5-7-24(8-6-23)51-16-25-17-53-40-35(54-25)42(69)59-45(48)58-40/h5-8,17,22,26-29,39,51,56H,4,9-16,18-20H2,1-3H3,(H2,49,74)(H,52,63)(H,55,64)(H,57,68)(H,61,65)(H,70,71)(H,72,73)(H3,48,53,58,59,69)/b50-34+,60-21?/t22?,26-,27?,28?,29+,39+,47-/m1/s1
• InChIKey: ADDUQUUMCKUCDY-YZDNWWCBSA-N
• XLogP: -1.19
• TPSA: 446.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.20
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 137117542) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)/C(=N\CCSSCCC(=O)NN=C(C)CCC(=O)NCC(NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is ADDUQUUMCKUCDY-YZDNWWCBSA-N. The full InChI is InChI=1S/C47H57N15O14S2/c1-21(60-61-32(65)12-14-77-78-15-13-50-34-22(2)37(66)36-33(38(34)67)26(20-76-46(49)74)47(75-3)39-29(56-39)19-62(36)47)4-10-30(63)52-18-28(44(72)73)55-31(64)11-9-27(43(70)71)57-41(68)23-5-7-24(8-6-23)51-16-25-17-53-40-35(54-25)42(69)59-45(48)58-40/h5-8,17,22,26-29,39,51,56H,4,9-16,18-20H2,1-3H3,(H2,49,74)(H,52,63)(H,55,64)(H,57,68)(H,61,65)(H,70,71)(H,72,73)(H3,48,53,58,59,69)/b50-34+,60-21?/t22?,26-,27?,28?,29+,39+,47-/m1/s1.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 1120.20 g/mol, XLogP of -1.19, 27 rotatable bonds, 11 hydrogen bond donors, and 23 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-[4-[3-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]tridec-1(9)-en-11-ylidene]amino]ethyldisulfanyl]propanoylhydrazinylidene]pentanoylamino]-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137117542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).