acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid

C27H42N6O10 — CID 52993281

About acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid

acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 52993281) has the molecular formula C27H42N6O10 and a molecular weight of 610.67 g/mol. Its IUPAC name is acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 52993281
• Molecular Formula: C27H42N6O10
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.30
• IUPAC Name: acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid
• SMILES: CC(=O)O.CC(=O)O.C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC1
• InChI: InChI=1S/C23H34N6O6.2C2H4O2/c1-15(27-23(34)35-14-16-6-3-2-4-7-16)20(31)29-12-9-17(10-13-29)19(30)28-18(21(32)33)8-5-11-26-22(24)25;2*1-2(3)4/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,27,34)(H,28,30)(H,32,33)(H4,24,25,26);2*1H3,(H,3,4)/t15-,18-;;/m1../s1
• InChIKey: PGDJCMXLYGJMID-YXMFKPEJSA-N
• XLogP: 0.34
• TPSA: 264.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid (CID 52993281) is acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid is CC(=O)O.CC(=O)O.C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC1.

What is the InChIKey of acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

The InChIKey is PGDJCMXLYGJMID-YXMFKPEJSA-N. The full InChI is InChI=1S/C23H34N6O6.2C2H4O2/c1-15(27-23(34)35-14-16-6-3-2-4-7-16)20(31)29-12-9-17(10-13-29)19(30)28-18(21(32)33)8-5-11-26-22(24)25;2*1-2(3)4/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,27,34)(H,28,30)(H,32,33)(H4,24,25,26);2*1H3,(H,3,4)/t15-,18-;;/m1../s1.

What are the key properties of acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid?

acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 610.67 g/mol, XLogP of 0.34, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 52993281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).