3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

C33H44N6O10 — CID 6918739

IUPAC3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C33H44N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h5-12,15,17-18,22-26,40H,13-14,16,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)(H,48,49)/t22-,23-,24-,25-,26+/m0/s1
InChIKeyDSVYOEPSJURYHQ-WBAQKLHDSA-N
MW684.75 g/mol
LogP-0.39
Rot. Bonds17

About 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (PubChem CID 6918739) has the molecular formula C33H44N6O10 and a molecular weight of 684.75 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
PubChem CID6918739
Molecular FormulaC33H44N6O10
Molecular Weight684.75 g/mol
Exact Mass684.31
IUPAC Name3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C33H44N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h5-12,15,17-18,22-26,40H,13-14,16,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)(H,48,49)/t22-,23-,24-,25-,26+/m0/s1
InChIKeyDSVYOEPSJURYHQ-WBAQKLHDSA-N
XLogP-0.39
TPSA266.35 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 5-0.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (CID 6918739) is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
The InChIKey is DSVYOEPSJURYHQ-WBAQKLHDSA-N. The full InChI is InChI=1S/C33H44N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h5-12,15,17-18,22-26,40H,13-14,16,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)(H,48,49)/t22-,23-,24-,25-,26+/m0/s1.
What are the key properties of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid has a molecular weight of 684.75 g/mol, XLogP of -0.39, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 6918739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).