(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid

C30H55N7O10 — CID 174901494

About (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid (PubChem CID 174901494) has the molecular formula C30H55N7O10 and a molecular weight of 673.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid
• PubChem CID: 174901494
• Molecular Formula: C30H55N7O10
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.40
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid
• SMILES: CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)(O)O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C30H55N7O10/c1-8-12-20(38)33-18(6)25(40)35-22(16(3)4)28(43)36-23(17(5)9-2)27(42)32-15-21(39)34-19(13-10-11-14-31)26(41)37-24(29(44)45)30(7,46)47/h16-19,22-24,46-47H,8-15,31H2,1-7H3,(H,32,42)(H,33,38)(H,34,39)(H,35,40)(H,36,43)(H,37,41)(H,44,45)/t17-,18-,19-,22-,23-,24+/m0/s1
• InChIKey: QWJHLPUCXUGOKU-RJKARWBRSA-N
• XLogP: -2.04
• TPSA: 278.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid (CID 174901494) is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid is CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)(O)O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid?

The InChIKey is QWJHLPUCXUGOKU-RJKARWBRSA-N. The full InChI is InChI=1S/C30H55N7O10/c1-8-12-20(38)33-18(6)25(40)35-22(16(3)4)28(43)36-23(17(5)9-2)27(42)32-15-21(39)34-19(13-10-11-14-31)26(41)37-24(29(44)45)30(7,46)47/h16-19,22-24,46-47H,8-15,31H2,1-7H3,(H,32,42)(H,33,38)(H,34,39)(H,35,40)(H,36,43)(H,37,41)(H,44,45)/t17-,18-,19-,22-,23-,24+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid has a molecular weight of 673.81 g/mol, XLogP of -2.04, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid is sourced from PubChem (CID 174901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).