5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline

C22H35N7O7 — CID 175418530

About 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline

5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline (PubChem CID 175418530) has the molecular formula C22H35N7O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
• PubChem CID: 175418530
• Molecular Formula: C22H35N7O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.26
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)O.Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C16H29N5O5.C6H6N2O2/c1-16(2,3)26-15(25)21-9-5-7-11(21)12(22)20-10(13(23)24)6-4-8-19-14(17)18;7-5-1-3-6(4-2-5)8(9)10/h10-11H,4-9H2,1-3H3,(H,20,22)(H,23,24)(H4,17,18,19);1-4H,7H2/t10?,11-;/m0./s1
• InChIKey: GOTXNAPPZWPZKM-GQNCZFCYSA-N
• XLogP: 1.19
• TPSA: 229.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline (CID 175418530) is 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)O.Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline?

The InChIKey is GOTXNAPPZWPZKM-GQNCZFCYSA-N. The full InChI is InChI=1S/C16H29N5O5.C6H6N2O2/c1-16(2,3)26-15(25)21-9-5-7-11(21)12(22)20-10(13(23)24)6-4-8-19-14(17)18;7-5-1-3-6(4-2-5)8(9)10/h10-11H,4-9H2,1-3H3,(H,20,22)(H,23,24)(H4,17,18,19);1-4H,7H2/t10?,11-;/m0./s1.

What are the key properties of 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline?

5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline has a molecular weight of 509.56 g/mol, XLogP of 1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline is sourced from PubChem (CID 175418530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).