(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C22H35N3O4 — CID 90714886

IUPAC(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)ON1CCCC1(C)C)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H35N3O4/c1-5-6-13-18(24-21(28)29-25-15-10-14-22(25,3)4)19(26)20(27)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,18-19,26H,5-6,10,13-15H2,1-4H3,(H,23,27)(H,24,28)/t16-,18+,19?/m1/s1
InChIKeyCKWQXCOIHYTIRU-FAZYOCGDSA-N
MW405.54 g/mol
LogP3.30
Rot. Bonds9

About (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 90714886) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID90714886
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)ON1CCCC1(C)C)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H35N3O4/c1-5-6-13-18(24-21(28)29-25-15-10-14-22(25,3)4)19(26)20(27)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,18-19,26H,5-6,10,13-15H2,1-4H3,(H,23,27)(H,24,28)/t16-,18+,19?/m1/s1
InChIKeyCKWQXCOIHYTIRU-FAZYOCGDSA-N
XLogP3.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91478895
[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11490056
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 158461908
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 58979651
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid
CID 69232695
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
CID 69235775
2-pentyl-N,N'-bis(1-phenylethyl)propanediamide
CID 4295925
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656
[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69202969
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 90714886) is (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)ON1CCCC1(C)C)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is CKWQXCOIHYTIRU-FAZYOCGDSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-5-6-13-18(24-21(28)29-25-15-10-14-22(25,3)4)19(26)20(27)23-16(2)17-11-8-7-9-12-17/h7-9,11-12,16,18-19,26H,5-6,10,13-15H2,1-4H3,(H,23,27)(H,24,28)/t16-,18+,19?/m1/s1.
What are the key properties of (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 90714886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).