tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate

C35H37N5O6 — CID 70239339

IUPACtert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
SMILESCC(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O)C(C(=O)NCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37N5O6/c1-23(30(25-16-10-6-11-17-25)32(43)37-21-28(41)24-14-8-5-9-15-24)38-29(42)22-40-31(26-18-12-7-13-19-26)36-20-27(33(40)44)39-34(45)46-35(2,3)4/h5-20,23,30H,21-22H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeyDBKMILZPKHAKHS-UHFFFAOYSA-N
MW623.71 g/mol
LogP4.54
Rot. Bonds11

About tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate

tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 70239339) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
PubChem CID70239339
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC Nametert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
SMILESCC(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O)C(C(=O)NCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37N5O6/c1-23(30(25-16-10-6-11-17-25)32(43)37-21-28(41)24-14-8-5-9-15-24)38-29(42)22-40-31(26-18-12-7-13-19-26)36-20-27(33(40)44)39-34(45)46-35(2,3)4/h5-20,23,30H,21-22H2,1-4H3,(H,37,43)(H,38,42)(H,39,45)
InChIKeyDBKMILZPKHAKHS-UHFFFAOYSA-N
XLogP4.54
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 54476637
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
methyl N-[1-[2-[[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxopentan-3-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 66784428
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
CID 19787911
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
CID 70240797
4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-pyridin-2-ylethyl)hexanamide
CID 19390802
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
CID 173364256
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
CID 53462297
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70243025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (CID 70239339) is tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is CC(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O)C(C(=O)NCC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
The InChIKey is DBKMILZPKHAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-23(30(25-16-10-6-11-17-25)32(43)37-21-28(41)24-14-8-5-9-15-24)38-29(42)22-40-31(26-18-12-7-13-19-26)36-20-27(33(40)44)39-34(45)46-35(2,3)4/h5-20,23,30H,21-22H2,1-4H3,(H,37,43)(H,38,42)(H,39,45).
What are the key properties of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 70239339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).