acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane

C39H58N8O9 — CID 172873446

About acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane

acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane (PubChem CID 172873446) has the molecular formula C39H58N8O9 and a molecular weight of 782.94 g/mol. Its IUPAC name is acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane
• PubChem CID: 172873446
• Molecular Formula: C39H58N8O9
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.43
• IUPAC Name: acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane
• SMILES: C.CC(=O)O.CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C36H50N8O7.C2H4O2.CH4/c1-3-4-13-29(44-36(49)50-22-24-11-6-5-7-12-24)34(48)42-27(14-8-9-18-37)33(47)43-28(15-10-19-40-35(38)39)32(46)41-25-16-17-26-23(2)20-31(45)51-30(26)21-25;1-2(3)4;/h5-7,11-12,16-17,20-21,27-29H,3-4,8-10,13-15,18-19,22,37H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H4,38,39,40);1H3,(H,3,4);1H4/t27-,28-,29-;;/m0../s1
• InChIKey: BZXHENADICEBTF-ZUODIDLVSA-N
• XLogP: 3.40
• TPSA: 283.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane?

The IUPAC name of acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane (CID 172873446) is acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane.

What is the SMILES notation for acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane?

The canonical SMILES for acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane is C.CC(=O)O.CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane?

The InChIKey is BZXHENADICEBTF-ZUODIDLVSA-N. The full InChI is InChI=1S/C36H50N8O7.C2H4O2.CH4/c1-3-4-13-29(44-36(49)50-22-24-11-6-5-7-12-24)34(48)42-27(14-8-9-18-37)33(47)43-28(15-10-19-40-35(38)39)32(46)41-25-16-17-26-23(2)20-31(45)51-30(26)21-25;1-2(3)4;/h5-7,11-12,16-17,20-21,27-29H,3-4,8-10,13-15,18-19,22,37H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H4,38,39,40);1H3,(H,3,4);1H4/t27-,28-,29-;;/m0../s1.

What are the key properties of acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane?

acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane has a molecular weight of 782.94 g/mol, XLogP of 3.40, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane is sourced from PubChem (CID 172873446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).