5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C27H37N3O4 — CID 69463349

IUPAC5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)CCCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C27H37N3O4/c1-27(2,19-25(32)33)18-24(31)29-23(26(34)28-15-8-16-30(3)4)17-20-11-13-22(14-12-20)21-9-6-5-7-10-21/h5-7,9-14,23H,8,15-19H2,1-4H3,(H,28,34)(H,29,31)(H,32,33)/t23-/m1/s1
InChIKeyBVXBOBBOXQDDCK-HSZRJFAPSA-N
MW467.61 g/mol
LogP3.34
Rot. Bonds13

About 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 69463349) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID69463349
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)CCCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C27H37N3O4/c1-27(2,19-25(32)33)18-24(31)29-23(26(34)28-15-8-16-30(3)4)17-20-11-13-22(14-12-20)21-9-6-5-7-10-21/h5-7,9-14,23H,8,15-19H2,1-4H3,(H,28,34)(H,29,31)(H,32,33)/t23-/m1/s1
InChIKeyBVXBOBBOXQDDCK-HSZRJFAPSA-N
XLogP3.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
CID 10163529
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 10972999
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid
CID 69462980
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 69463349) is 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CN(C)CCCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is BVXBOBBOXQDDCK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-27(2,19-25(32)33)18-24(31)29-23(26(34)28-15-8-16-30(3)4)17-20-11-13-22(14-12-20)21-9-6-5-7-10-21/h5-7,9-14,23H,8,15-19H2,1-4H3,(H,28,34)(H,29,31)(H,32,33)/t23-/m1/s1.
What are the key properties of 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 467.61 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[3-(dimethylamino)propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 69463349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).