[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid

C19H30N7O9P — CID 70558744

About [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid

[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid (PubChem CID 70558744) has the molecular formula C19H30N7O9P and a molecular weight of 531.46 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid
• PubChem CID: 70558744
• Molecular Formula: C19H30N7O9P
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.18
• IUPAC Name: [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid
• SMILES: C[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[N+](=O)[O-])P(=O)(O)O
• InChI: InChI=1S/C19H30N7O9P/c1-12(16(27)23-13(2)36(32,33)34)25(26(30)31)17(28)15(9-6-10-22-18(20)21)24-19(29)35-11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,23,27)(H,24,29)(H4,20,21,22)(H2,32,33,34)/t12-,13+,15-/m0/s1
• InChIKey: NZSCPVFLNVNJQM-GUTXKFCHSA-N
• XLogP: -0.62
• TPSA: 252.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid (CID 70558744) is [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid?

The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid is C[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[N+](=O)[O-])P(=O)(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid?

The InChIKey is NZSCPVFLNVNJQM-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H30N7O9P/c1-12(16(27)23-13(2)36(32,33)34)25(26(30)31)17(28)15(9-6-10-22-18(20)21)24-19(29)35-11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,23,27)(H,24,29)(H4,20,21,22)(H2,32,33,34)/t12-,13+,15-/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid?

[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid has a molecular weight of 531.46 g/mol, XLogP of -0.62, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]propanoyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 70558744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).