benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate

C30H38N4O4 — CID 59883599

IUPACbenzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate
SMILESCCCN(CC(=O)NCC(C)(C)c1ccccc1)C(=O)[C@H](CC1=CCC=N1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O4/c1-4-18-34(20-27(35)32-22-30(2,3)24-14-9-6-10-15-24)28(36)26(19-25-16-11-17-31-25)33-29(37)38-21-23-12-7-5-8-13-23/h5-10,12-17,26H,4,11,18-22H2,1-3H3,(H,32,35)(H,33,37)/t26-/m0/s1
InChIKeyRGNZTZAFNNRQPJ-SANMLTNESA-N
MW518.66 g/mol
LogP4.36
Rot. Bonds13

About benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate (PubChem CID 59883599) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate
PubChem CID59883599
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Namebenzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate
SMILESCCCN(CC(=O)NCC(C)(C)c1ccccc1)C(=O)[C@H](CC1=CCC=N1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O4/c1-4-18-34(20-27(35)32-22-30(2,3)24-14-9-6-10-15-24)28(36)26(19-25-16-11-17-31-25)33-29(37)38-21-23-12-7-5-8-13-23/h5-10,12-17,26H,4,11,18-22H2,1-3H3,(H,32,35)(H,33,37)/t26-/m0/s1
InChIKeyRGNZTZAFNNRQPJ-SANMLTNESA-N
XLogP4.36
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724
benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 67602612
benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 10843499
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-[4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57037303
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
N-(2-methyl-2-phenylpropyl)-N',N'-dipropylpentanediamide
CID 56540899
benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 10748370
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate (CID 59883599) is benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate is CCCN(CC(=O)NCC(C)(C)c1ccccc1)C(=O)[C@H](CC1=CCC=N1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate?
The InChIKey is RGNZTZAFNNRQPJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-18-34(20-27(35)32-22-30(2,3)24-14-9-6-10-15-24)28(36)26(19-25-16-11-17-31-25)33-29(37)38-21-23-12-7-5-8-13-23/h5-10,12-17,26H,4,11,18-22H2,1-3H3,(H,32,35)(H,33,37)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 59883599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).