(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C27H46N8O7 — CID 10483630

About (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 10483630) has the molecular formula C27H46N8O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 10483630
• Molecular Formula: C27H46N8O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.35
• IUPAC Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C27H46N8O7/c1-15(2)11-18(29)23(37)32-19(7-4-5-9-28)24(38)33-20(12-17-13-30-14-31-17)26(40)35-10-6-8-21(35)25(39)34-22(16(3)36)27(41)42/h13-16,18-22,36H,4-12,28-29H2,1-3H3,(H,30,31)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t16-,18+,19+,20+,21+,22+/m1/s1
• InChIKey: GZNDBONICWEQRW-NWFSVNAMSA-N
• XLogP: -1.63
• TPSA: 245.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 10483630) is (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is GZNDBONICWEQRW-NWFSVNAMSA-N. The full InChI is InChI=1S/C27H46N8O7/c1-15(2)11-18(29)23(37)32-19(7-4-5-9-28)24(38)33-20(12-17-13-30-14-31-17)26(40)35-10-6-8-21(35)25(39)34-22(16(3)36)27(41)42/h13-16,18-22,36H,4-12,28-29H2,1-3H3,(H,30,31)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t16-,18+,19+,20+,21+,22+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 594.71 g/mol, XLogP of -1.63, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 10483630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).