(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide

C30H53N9O9 — CID 175731801

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide (PubChem CID 175731801) has the molecular formula C30H53N9O9 and a molecular weight of 683.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide
• PubChem CID: 175731801
• Molecular Formula: C30H53N9O9
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.40
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C30H53N9O9/c1-15(2)13-20(36-26(44)16(3)34-18(5)41)27(45)35-19(9-6-7-11-31)30(48)39-12-8-10-22(39)29(47)37-21(14-23(32)42)28(46)38-24(17(4)40)25(33)43/h15-17,19-22,24,40H,6-14,31H2,1-5H3,(H2,32,42)(H2,33,43)(H,34,41)(H,35,45)(H,36,44)(H,37,47)(H,38,46)/t16-,17+,19-,20-,21-,22-,24-/m0/s1
• InChIKey: LSQJRGWQVORBHK-URQWHULXSA-N
• XLogP: -3.64
• TPSA: 298.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide (CID 175731801) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The InChIKey is LSQJRGWQVORBHK-URQWHULXSA-N. The full InChI is InChI=1S/C30H53N9O9/c1-15(2)13-20(36-26(44)16(3)34-18(5)41)27(45)35-19(9-6-7-11-31)30(48)39-12-8-10-22(39)29(47)37-21(14-23(32)42)28(46)38-24(17(4)40)25(33)43/h15-17,19-22,24,40H,6-14,31H2,1-5H3,(H2,32,42)(H2,33,43)(H,34,41)(H,35,45)(H,36,44)(H,37,47)(H,38,46)/t16-,17+,19-,20-,21-,22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide has a molecular weight of 683.81 g/mol, XLogP of -3.64, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 175731801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).