tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate

C30H39ClN4O4 — CID 125498788

IUPACtert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)[C@]1(C)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)c2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C30H39ClN4O4/c1-18(2)30(8)17-25(36)35(27(34-30)33-28(38)39-29(5,6)7)20(4)22-12-9-13-23(15-22)26(37)32-19(3)21-11-10-14-24(31)16-21/h9-16,18-20H,17H2,1-8H3,(H,32,37)(H,33,34,38)/t19-,20+,30-/m0/s1
InChIKeyBHJUGOQCNSIQSK-KVJLEPHUSA-N
MW555.12 g/mol
LogP6.42
Rot. Bonds6

About tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate (PubChem CID 125498788) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
PubChem CID125498788
Molecular FormulaC30H39ClN4O4
Molecular Weight555.12 g/mol
Exact Mass554.27
IUPAC Nametert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)[C@]1(C)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)c2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C30H39ClN4O4/c1-18(2)30(8)17-25(36)35(27(34-30)33-28(38)39-29(5,6)7)20(4)22-12-9-13-23(15-22)26(37)32-19(3)21-11-10-14-24(31)16-21/h9-16,18-20H,17H2,1-8H3,(H,32,37)(H,33,34,38)/t19-,20+,30-/m0/s1
InChIKeyBHJUGOQCNSIQSK-KVJLEPHUSA-N
XLogP6.42
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate (CID 125498788) is tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate is CC(C)[C@]1(C)CC(=O)N([C@H](C)c2cccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)c2)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The InChIKey is BHJUGOQCNSIQSK-KVJLEPHUSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-18(2)30(8)17-25(36)35(27(34-30)33-28(38)39-29(5,6)7)20(4)22-12-9-13-23(15-22)26(37)32-19(3)21-11-10-14-24(31)16-21/h9-16,18-20H,17H2,1-8H3,(H,32,37)(H,33,34,38)/t19-,20+,30-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate has a molecular weight of 555.12 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 125498788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).