benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate

C30H37ClN4O6 — CID 175736563

IUPACbenzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
SMILESC[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C30H37ClN4O6/c1-19-16-21(14-15-39-19)35-24(36)17-30(5,34-26(35)33-28(38)41-29(2,3)4)22-12-9-13-23(25(22)31)32-27(37)40-18-20-10-7-6-8-11-20/h6-13,19,21H,14-18H2,1-5H3,(H,32,37)(H,33,34,38)/t19-,21+,30-/m0/s1
InChIKeyRJVNCXCGXQDPGF-LWEXLBLSSA-N
MW585.10 g/mol
LogP5.98
Rot. Bonds5

About benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate

benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate (PubChem CID 175736563) has the molecular formula C30H37ClN4O6 and a molecular weight of 585.10 g/mol. Its IUPAC name is benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
PubChem CID175736563
Molecular FormulaC30H37ClN4O6
Molecular Weight585.10 g/mol
Exact Mass584.24
IUPAC Namebenzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
SMILESC[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C30H37ClN4O6/c1-19-16-21(14-15-39-19)35-24(36)17-30(5,34-26(35)33-28(38)41-29(2,3)4)22-12-9-13-23(25(22)31)32-27(37)40-18-20-10-7-6-8-11-20/h6-13,19,21H,14-18H2,1-5H3,(H,32,37)(H,33,34,38)/t19-,21+,30-/m0/s1
InChIKeyRJVNCXCGXQDPGF-LWEXLBLSSA-N
XLogP5.98
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 172828347
benzyl N-[2-chloro-3-[(4S)-1-(3-hydroxy-3-methylcyclobutyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 155674713
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
tert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 163405610
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166935585
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
CID 166935424
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 155674702
[(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057627
[(4S)-4-(3-amino-2-chlorophenyl)-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057602
[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057747

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate (CID 175736563) is benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate is C[C@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?
The InChIKey is RJVNCXCGXQDPGF-LWEXLBLSSA-N. The full InChI is InChI=1S/C30H37ClN4O6/c1-19-16-21(14-15-39-19)35-24(36)17-30(5,34-26(35)33-28(38)41-29(2,3)4)22-12-9-13-23(25(22)31)32-27(37)40-18-20-10-7-6-8-11-20/h6-13,19,21H,14-18H2,1-5H3,(H,32,37)(H,33,34,38)/t19-,21+,30-/m0/s1.
What are the key properties of benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 585.10 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 175736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).