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

C35H37N5O6 — CID 54476637

IUPACtert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCCC(C(=O)NCC(=O)c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C35H37N5O6/c1-35(2,3)46-34(45)39-28-21-37-31(26-17-11-6-12-18-26)40(33(28)44)23-30(42)36-20-19-27(24-13-7-4-8-14-24)32(43)38-22-29(41)25-15-9-5-10-16-25/h4-18,21,27H,19-20,22-23H2,1-3H3,(H,36,42)(H,38,43)(H,39,45)
InChIKeyXMAVWVACGVGJIF-UHFFFAOYSA-N
MW623.71 g/mol
LogP4.55
Rot. Bonds12

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

tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 54476637) 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-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
PubChem CID54476637
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-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCCC(C(=O)NCC(=O)c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C35H37N5O6/c1-35(2,3)46-34(45)39-28-21-37-31(26-17-11-6-12-18-26)40(33(28)44)23-30(42)36-20-19-27(24-13-7-4-8-14-24)32(43)38-22-29(41)25-15-9-5-10-16-25/h4-18,21,27H,19-20,22-23H2,1-3H3,(H,36,42)(H,38,43)(H,39,45)
InChIKeyXMAVWVACGVGJIF-UHFFFAOYSA-N
XLogP4.55
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
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
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
CID 70240797
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-[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
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70239619
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]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-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (CID 54476637) is tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]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-phenylbutyl]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-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NCCC(C(=O)NCC(=O)c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
The InChIKey is XMAVWVACGVGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-35(2,3)46-34(45)39-28-21-37-31(26-17-11-6-12-18-26)40(33(28)44)23-30(42)36-20-19-27(24-13-7-4-8-14-24)32(43)38-22-29(41)25-15-9-5-10-16-25/h4-18,21,27H,19-20,22-23H2,1-3H3,(H,36,42)(H,38,43)(H,39,45).
What are the key properties of tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate?
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 4.55, 12 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-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 54476637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).