tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C28H40N6O5 — CID 11038823

IUPACtert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cn1ccnc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40N6O5/c1-19(20-11-8-7-9-12-20)30-25(37)28(5,6)32-23(35)22-13-10-15-34(22)24(36)21(17-33-16-14-29-18-33)31-26(38)39-27(2,3)4/h7-9,11-12,14,16,18-19,21-22H,10,13,15,17H2,1-6H3,(H,30,37)(H,31,38)(H,32,35)/t19-,21+,22+/m1/s1
InChIKeyHQPGJJROKQKPRZ-HJNYFJLDSA-N
MW540.67 g/mol
LogP2.54
Rot. Bonds9

About tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 11038823) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID11038823
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Nametert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cn1ccnc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40N6O5/c1-19(20-11-8-7-9-12-20)30-25(37)28(5,6)32-23(35)22-13-10-15-34(22)24(36)21(17-33-16-14-29-18-33)31-26(38)39-27(2,3)4/h7-9,11-12,14,16,18-19,21-22H,10,13,15,17H2,1-6H3,(H,30,37)(H,31,38)(H,32,35)/t19-,21+,22+/m1/s1
InChIKeyHQPGJJROKQKPRZ-HJNYFJLDSA-N
XLogP2.54
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate
CID 139246682
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 123791716
(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 90045900
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10941698
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 134825607
methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 142641996
tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70064595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 11038823) is tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cn1ccnc1)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HQPGJJROKQKPRZ-HJNYFJLDSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-19(20-11-8-7-9-12-20)30-25(37)28(5,6)32-23(35)22-13-10-15-34(22)24(36)21(17-33-16-14-29-18-33)31-26(38)39-27(2,3)4/h7-9,11-12,14,16,18-19,21-22H,10,13,15,17H2,1-6H3,(H,30,37)(H,31,38)(H,32,35)/t19-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 540.67 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2S)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11038823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).