(2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid

C31H45N7O5 — CID 175943507

About (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 175943507) has the molecular formula C31H45N7O5 and a molecular weight of 595.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
• PubChem CID: 175943507
• Molecular Formula: C31H45N7O5
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.35
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
• SMILES: NCCCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
• InChI: InChI=1S/C31H45N7O5/c32-17-6-1-2-16-27(39)38-19-9-15-26(38)29(41)36-24(14-5-7-18-35-31(33)34)28(40)37-25(30(42)43)20-22-12-8-11-21-10-3-4-13-23(21)22/h3-4,8,10-13,24-26H,1-2,5-7,9,14-20,32H2,(H,36,41)(H,37,40)(H,42,43)(H4,33,34,35)/t24-,25-,26+/m0/s1
• InChIKey: TWXHKBMWDIVYHY-KKUQBAQOSA-N
• XLogP: 1.39
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	1.39
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)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid (CID 175943507) is (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid is NCCCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid?

The InChIKey is TWXHKBMWDIVYHY-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H45N7O5/c32-17-6-1-2-16-27(39)38-19-9-15-26(38)29(41)36-24(14-5-7-18-35-31(33)34)28(40)37-25(30(42)43)20-22-12-8-11-21-10-3-4-13-23(21)22/h3-4,8,10-13,24-26H,1-2,5-7,9,14-20,32H2,(H,36,41)(H,37,40)(H,42,43)(H4,33,34,35)/t24-,25-,26+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 595.75 g/mol, XLogP of 1.39, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 175943507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).