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

C29H35ClN4O6 — CID 155674713

IUPACbenzyl 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
SMILESCC1(O)CC(N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H35ClN4O6/c1-27(2,3)40-26(37)32-24-33-29(5,16-22(35)34(24)19-14-28(4,38)15-19)20-12-9-13-21(23(20)30)31-25(36)39-17-18-10-7-6-8-11-18/h6-13,19,38H,14-17H2,1-5H3,(H,31,36)(H,32,33,37)/t19?,28?,29-/m0/s1
InChIKeyXMCSAVKKNBJQMF-UBVVFSAUSA-N
MW571.07 g/mol
LogP5.33
Rot. Bonds5

About 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

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 (PubChem CID 155674713) has the molecular formula C29H35ClN4O6 and a molecular weight of 571.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID155674713
Molecular FormulaC29H35ClN4O6
Molecular Weight571.07 g/mol
Exact Mass570.22
IUPAC Namebenzyl 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
SMILESCC1(O)CC(N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H35ClN4O6/c1-27(2,3)40-26(37)32-24-33-29(5,16-22(35)34(24)19-14-28(4,38)15-19)20-12-9-13-21(23(20)30)31-25(36)39-17-18-10-7-6-8-11-18/h6-13,19,38H,14-17H2,1-5H3,(H,31,36)(H,32,33,37)/t19?,28?,29-/m0/s1
InChIKeyXMCSAVKKNBJQMF-UBVVFSAUSA-N
XLogP5.33
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.07
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CC(N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is XMCSAVKKNBJQMF-UBVVFSAUSA-N. The full InChI is InChI=1S/C29H35ClN4O6/c1-27(2,3)40-26(37)32-24-33-29(5,16-22(35)34(24)19-14-28(4,38)15-19)20-12-9-13-21(23(20)30)31-25(36)39-17-18-10-7-6-8-11-18/h6-13,19,38H,14-17H2,1-5H3,(H,31,36)(H,32,33,37)/t19?,28?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.07 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155674713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).