[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid

C30H40N9O9P — CID 167213622

About [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid

[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid (PubChem CID 167213622) has the molecular formula C30H40N9O9P and a molecular weight of 701.68 g/mol. Its IUPAC name is [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
• PubChem CID: 167213622
• Molecular Formula: C30H40N9O9P
• Molecular Weight: 701.68 g/mol
• Exact Mass: 701.27
• IUPAC Name: [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1
• InChI: InChI=1S/C30H40N9O9P/c31-28(32)35-12-4-8-22(26(41)37-20-10-11-21-19(17-49(44,45)46)14-25(40)48-24(21)15-20)38-27(42)23(9-5-13-36-29(33)34)39-30(43)47-16-18-6-2-1-3-7-18/h1-3,6-7,10-11,14-15,22-23H,4-5,8-9,12-13,16-17H2,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)(H2,44,45,46)/t22-,23-/m0/s1
• InChIKey: KTPWXSGXAXQHHG-GOTSBHOMSA-N
• XLogP: 0.30
• TPSA: 313.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?

The IUPAC name of [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid (CID 167213622) is [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid.

What is the SMILES notation for [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?

The canonical SMILES for [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid is NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1.

What is the InChIKey of [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?

The InChIKey is KTPWXSGXAXQHHG-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H40N9O9P/c31-28(32)35-12-4-8-22(26(41)37-20-10-11-21-19(17-49(44,45)46)14-25(40)48-24(21)15-20)38-27(42)23(9-5-13-36-29(33)34)39-30(43)47-16-18-6-2-1-3-7-18/h1-3,6-7,10-11,14-15,22-23H,4-5,8-9,12-13,16-17H2,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)(H2,44,45,46)/t22-,23-/m0/s1.

What are the key properties of [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?

[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid has a molecular weight of 701.68 g/mol, XLogP of 0.30, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid is sourced from PubChem (CID 167213622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).