(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid

C34H47N3O7 — CID 11490416

IUPAC(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C34H47N3O7/c1-6-8-12-22(4)28(44-34(43)30(35)21(3)7-2)20-29(38)37-27(32(40)36-23(5)33(41)42)19-24-15-17-26(18-16-24)31(39)25-13-10-9-11-14-25/h9-11,13-18,21-23,27-28,30H,6-8,12,19-20,35H2,1-5H3,(H,36,40)(H,37,38)(H,41,42)/t21-,22-,23-,27-,28-,30+/m0/s1
InChIKeyVUSZEQFXMKYHMR-HNIQIKPYSA-N
MW609.76 g/mol
LogP4.04
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid (PubChem CID 11490416) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
PubChem CID11490416
Molecular FormulaC34H47N3O7
Molecular Weight609.76 g/mol
Exact Mass609.34
IUPAC Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C34H47N3O7/c1-6-8-12-22(4)28(44-34(43)30(35)21(3)7-2)20-29(38)37-27(32(40)36-23(5)33(41)42)19-24-15-17-26(18-16-24)31(39)25-13-10-9-11-14-25/h9-11,13-18,21-23,27-28,30H,6-8,12,19-20,35H2,1-5H3,(H,36,40)(H,37,38)(H,41,42)/t21-,22-,23-,27-,28-,30+/m0/s1
InChIKeyVUSZEQFXMKYHMR-HNIQIKPYSA-N
XLogP4.04
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.76
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid (CID 11490416) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid is CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is VUSZEQFXMKYHMR-HNIQIKPYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-6-8-12-22(4)28(44-34(43)30(35)21(3)7-2)20-29(38)37-27(32(40)36-23(5)33(41)42)19-24-15-17-26(18-16-24)31(39)25-13-10-9-11-14-25/h9-11,13-18,21-23,27-28,30H,6-8,12,19-20,35H2,1-5H3,(H,36,40)(H,37,38)(H,41,42)/t21-,22-,23-,27-,28-,30+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 609.76 g/mol, XLogP of 4.04, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11490416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).