(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

C32H57N7O10 — CID 126843258

About (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 126843258) has the molecular formula C32H57N7O10 and a molecular weight of 699.85 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 126843258
• Molecular Formula: C32H57N7O10
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.42
• IUPAC Name: (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C32H57N7O10/c1-7-17(3)24(29(45)37-25(32(48)49)18(4)8-2)36-27(43)22(16-40)35-30(46)26(19(5)41)38-28(44)23-13-11-15-39(23)31(47)21(33)12-9-10-14-34-20(6)42/h17-19,21-26,40-41H,7-16,33H2,1-6H3,(H,34,42)(H,35,46)(H,36,43)(H,37,45)(H,38,44)(H,48,49)/t17-,18-,19+,21-,22-,23-,24-,25-,26-/m0/s1
• InChIKey: BHRIEKQZQUKKFF-MQKWEVIESA-N
• XLogP: -1.90
• TPSA: 269.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	-1.90
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,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 126843258) is (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BHRIEKQZQUKKFF-MQKWEVIESA-N. The full InChI is InChI=1S/C32H57N7O10/c1-7-17(3)24(29(45)37-25(32(48)49)18(4)8-2)36-27(43)22(16-40)35-30(46)26(19(5)41)38-28(44)23-13-11-15-39(23)31(47)21(33)12-9-10-14-34-20(6)42/h17-19,21-26,40-41H,7-16,33H2,1-6H3,(H,34,42)(H,35,46)(H,36,43)(H,37,45)(H,38,44)(H,48,49)/t17-,18-,19+,21-,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 699.85 g/mol, XLogP of -1.90, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-acetamido-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 126843258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).