(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C34H52N7O7P — CID 70040156

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 70040156) has the molecular formula C34H52N7O7P and a molecular weight of 701.81 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 70040156
• Molecular Formula: C34H52N7O7P
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.37
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C28H38N3O5P.C6H14N4O2/c1-20(2)17-24(28(34)35)29-26(32)25-15-10-16-31(25)27(33)21(3)30-37(36,18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23;7-4(5(11)12)2-1-3-10-6(8)9/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,29,32)(H,30,36)(H,34,35);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t21-,24-,25-;4-/m00/s1
• InChIKey: KPBNJVTZQOYADD-RUJMHOJTSA-N
• XLogP: 2.70
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 70040156) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is KPBNJVTZQOYADD-RUJMHOJTSA-N. The full InChI is InChI=1S/C28H38N3O5P.C6H14N4O2/c1-20(2)17-24(28(34)35)29-26(32)25-15-10-16-31(25)27(33)21(3)30-37(36,18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23;7-4(5(11)12)2-1-3-10-6(8)9/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,29,32)(H,30,36)(H,34,35);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t21-,24-,25-;4-/m00/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 701.81 g/mol, XLogP of 2.70, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70040156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).