3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid

C30H39N3O6 — CID 70045653

IUPAC3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1
InChIInChI=1S/C30H39N3O6/c1-20(2)28(33-26(35)18-17-23-13-8-5-9-14-23)30(39)31-21(3)29(38)32-24(19-27(36)37)25(34)16-10-15-22-11-6-4-7-12-22/h4-9,11-14,20-21,24,28H,10,15-19H2,1-3H3,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t21-,24?,28-/m0/s1
InChIKeyPABZSOUNSSUXIN-AFWZDCSMSA-N
MW537.66 g/mol
LogP2.82
Rot. Bonds16

About 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid

3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid (PubChem CID 70045653) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
PubChem CID70045653
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1
InChIInChI=1S/C30H39N3O6/c1-20(2)28(33-26(35)18-17-23-13-8-5-9-14-23)30(39)31-21(3)29(38)32-24(19-27(36)37)25(34)16-10-15-22-11-6-4-7-12-22/h4-9,11-14,20-21,24,28H,10,15-19H2,1-3H3,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t21-,24?,28-/m0/s1
InChIKeyPABZSOUNSSUXIN-AFWZDCSMSA-N
XLogP2.82
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 10101527
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
CID 22881357
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
CID 22881332
(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid
CID 57117995
tert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
CID 70090619
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
CID 18354252
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid (CID 70045653) is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid?
The InChIKey is PABZSOUNSSUXIN-AFWZDCSMSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-20(2)28(33-26(35)18-17-23-13-8-5-9-14-23)30(39)31-21(3)29(38)32-24(19-27(36)37)25(34)16-10-15-22-11-6-4-7-12-22/h4-9,11-14,20-21,24,28H,10,15-19H2,1-3H3,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t21-,24?,28-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid?
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid has a molecular weight of 537.66 g/mol, XLogP of 2.82, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid is sourced from PubChem (CID 70045653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).