tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate

C35H45N5O6 — CID 59975938

IUPACtert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccn(C(C(=O)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C35H45N5O6/c1-34(2,3)46-33(44)38-35(4,5)32(43)37-28(24-45-23-25-14-8-6-9-15-25)30(41)36-27-18-21-40(22-27)29(26-16-10-7-11-17-26)31(42)39-19-12-13-20-39/h6-11,14-18,21-22,28-29H,12-13,19-20,23-24H2,1-5H3,(H,36,41)(H,37,43)(H,38,44)/t28-,29?/m1/s1
InChIKeyZRJNMSZBRJHFOU-FICMROCWSA-N
MW631.77 g/mol
LogP4.64
Rot. Bonds12

About tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59975938) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
PubChem CID59975938
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Nametert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccn(C(C(=O)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C35H45N5O6/c1-34(2,3)46-33(44)38-35(4,5)32(43)37-28(24-45-23-25-14-8-6-9-15-25)30(41)36-27-18-21-40(22-27)29(26-16-10-7-11-17-26)31(42)39-19-12-13-20-39/h6-11,14-18,21-22,28-29H,12-13,19-20,23-24H2,1-5H3,(H,36,41)(H,37,43)(H,38,44)/t28-,29?/m1/s1
InChIKeyZRJNMSZBRJHFOU-FICMROCWSA-N
XLogP4.64
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

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CID 20711394
tert-butyl N-[2-methyl-1-[[(2R)-1-[[1-[1-(2-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59102950
tert-butyl N-[1-[[1-[[1-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711353
tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976108
tert-butyl N-[1-[[(2R)-1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976024
tert-butyl N-[2-methyl-1-[[1-[[1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711430
tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 162179261
methyl 1-[2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 20711275
tert-butyl N-[1-[[(2R)-1-[[1-[2-(4-butanoyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976025
2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
tert-butyl N-[1-[[1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-methylphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711426
2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
CID 158468349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate (CID 59975938) is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccn(C(C(=O)N2CCCC2)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ZRJNMSZBRJHFOU-FICMROCWSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-34(2,3)46-33(44)38-35(4,5)32(43)37-28(24-45-23-25-14-8-6-9-15-25)30(41)36-27-18-21-40(22-27)29(26-16-10-7-11-17-26)31(42)39-19-12-13-20-39/h6-11,14-18,21-22,28-29H,12-13,19-20,23-24H2,1-5H3,(H,36,41)(H,37,43)(H,38,44)/t28-,29?/m1/s1.
What are the key properties of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 631.77 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)pyrrol-3-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59975938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).