3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid

C27H41N3O6 — CID 22863477

IUPAC3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C27H41N3O6/c1-27(2,3)36-26(35)28-16-8-7-13-23(31)29-19-22-18-21(14-15-24(32)33)25(34)30(22)17-9-12-20-10-5-4-6-11-20/h4-6,10-11,21-22H,7-9,12-19H2,1-3H3,(H,28,35)(H,29,31)(H,32,33)/t21-,22+/m1/s1
InChIKeyDUIFCTGVKSLHGU-YADHBBJMSA-N
MW503.64 g/mol
LogP3.51
Rot. Bonds14

About 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid

3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 22863477) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
PubChem CID22863477
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC Name3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C27H41N3O6/c1-27(2,3)36-26(35)28-16-8-7-13-23(31)29-19-22-18-21(14-15-24(32)33)25(34)30(22)17-9-12-20-10-5-4-6-11-20/h4-6,10-11,21-22H,7-9,12-19H2,1-3H3,(H,28,35)(H,29,31)(H,32,33)/t21-,22+/m1/s1
InChIKeyDUIFCTGVKSLHGU-YADHBBJMSA-N
XLogP3.51
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R,5S)-5-[(6-aminohexanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 57170632
tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419
2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 22863512
tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
CID 143444355
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863439
2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863910
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
CID 57032456
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid (CID 22863477) is 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid is CC(C)(C)OC(=O)NCCCCC(=O)NC[C@@H]1C[C@@H](CCC(=O)O)C(=O)N1CCCc1ccccc1.
What is the InChIKey of 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is DUIFCTGVKSLHGU-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-27(2,3)36-26(35)28-16-8-7-13-23(31)29-19-22-18-21(14-15-24(32)33)25(34)30(22)17-9-12-20-10-5-4-6-11-20/h4-6,10-11,21-22H,7-9,12-19H2,1-3H3,(H,28,35)(H,29,31)(H,32,33)/t21-,22+/m1/s1.
What are the key properties of 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid?
3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 22863477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).