(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride

C18H27ClN6O6 — CID 52993950

About (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride

(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride (PubChem CID 52993950) has the molecular formula C18H27ClN6O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
• PubChem CID: 52993950
• Molecular Formula: C18H27ClN6O6
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.17
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H26N6O6.ClH/c19-17(20)21-8-4-7-13(16(27)28)24-15(26)10-22-14(25)9-23-18(29)30-11-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)(H4,19,20,21);1H/t13-;/m0./s1
• InChIKey: CBFOWKONQXLRCU-ZOWNYOTGSA-N
• XLogP: -0.93
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride (CID 52993950) is (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride is Cl.NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride?

The InChIKey is CBFOWKONQXLRCU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H26N6O6.ClH/c19-17(20)21-8-4-7-13(16(27)28)24-15(26)10-22-14(25)9-23-18(29)30-11-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)(H4,19,20,21);1H/t13-;/m0./s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride?

(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride has a molecular weight of 458.90 g/mol, XLogP of -0.93, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 52993950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).