methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride

C31H41ClN8O9 — CID 163332368

About methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride

methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride (PubChem CID 163332368) has the molecular formula C31H41ClN8O9 and a molecular weight of 705.17 g/mol. Its IUPAC name is methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride
• PubChem CID: 163332368
• Molecular Formula: C31H41ClN8O9
• Molecular Weight: 705.17 g/mol
• Exact Mass: 704.27
• IUPAC Name: methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride
• SMILES: COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
• InChI: InChI=1S/C31H40N8O9.ClH/c1-48-27(42)15-14-26(41)36-23(4-2-16-34-31(32)33)30(45)38-17-3-5-25(38)29(44)37-24(18-19-6-12-22(40)13-7-19)28(43)35-20-8-10-21(11-9-20)39(46)47;/h6-13,23-25,40H,2-5,14-18H2,1H3,(H,35,43)(H,36,41)(H,37,44)(H4,32,33,34);1H/t23-,24-,25-;/m0./s1
• InChIKey: AFFHCBMZFGZJHX-NAGNLMCHSA-N
• XLogP: 0.87
• TPSA: 261.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride?

The IUPAC name of methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride (CID 163332368) is methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride.

What is the SMILES notation for methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride?

The canonical SMILES for methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride is COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl.

What is the InChIKey of methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride?

The InChIKey is AFFHCBMZFGZJHX-NAGNLMCHSA-N. The full InChI is InChI=1S/C31H40N8O9.ClH/c1-48-27(42)15-14-26(41)36-23(4-2-16-34-31(32)33)30(45)38-17-3-5-25(38)29(44)37-24(18-19-6-12-22(40)13-7-19)28(43)35-20-8-10-21(11-9-20)39(46)47;/h6-13,23-25,40H,2-5,14-18H2,1H3,(H,35,43)(H,36,41)(H,37,44)(H4,32,33,34);1H/t23-,24-,25-;/m0./s1.

What are the key properties of methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride?

methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride has a molecular weight of 705.17 g/mol, XLogP of 0.87, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 163332368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).