tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate

C29H32N4O3 — CID 131743704

IUPACtert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1cccc(C(=O)Nc2ccc(-c3ncccn3)cc2)c1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(35)33(18-19-8-9-19)25-17-24(25)21-6-4-7-22(16-21)27(34)32-23-12-10-20(11-13-23)26-30-14-5-15-31-26/h4-7,10-16,19,24-25H,8-9,17-18H2,1-3H3,(H,32,34)/t24-,25+/m0/s1
InChIKeySFPARQSYBDQQDJ-LOSJGSFVSA-N
MW484.60 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate

tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate (PubChem CID 131743704) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
PubChem CID131743704
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Nametert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1cccc(C(=O)Nc2ccc(-c3ncccn3)cc2)c1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)36-28(35)33(18-19-8-9-19)25-17-24(25)21-6-4-7-22(16-21)27(34)32-23-12-10-20(11-13-23)26-30-14-5-15-31-26/h4-7,10-16,19,24-25H,8-9,17-18H2,1-3H3,(H,32,34)/t24-,25+/m0/s1
InChIKeySFPARQSYBDQQDJ-LOSJGSFVSA-N
XLogP5.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate with MolForge

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Related Compounds

3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304410
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide
CID 118304197
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
CID 118304196
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
cyclopropylmethyl-[(1R,2S)-2-[4-[(4-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214048
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
CID 90214109
cyclopropylmethyl-[2-[4-(1H-pyrazole-4-carbonylamino)phenyl]cyclopropyl]carbamic acid
CID 90214357
cyclopropylmethyl-[2-[3-(oxan-4-ylcarbamoyl)phenyl]cyclopropyl]carbamic acid
CID 118304983
tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 138734674
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate (CID 131743704) is tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC1CC1)[C@@H]1C[C@H]1c1cccc(C(=O)Nc2ccc(-c3ncccn3)cc2)c1.
What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate?
The InChIKey is SFPARQSYBDQQDJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)36-28(35)33(18-19-8-9-19)25-17-24(25)21-6-4-7-22(16-21)27(34)32-23-12-10-20(11-13-23)26-30-14-5-15-31-26/h4-7,10-16,19,24-25H,8-9,17-18H2,1-3H3,(H,32,34)/t24-,25+/m0/s1.
What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate?
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 131743704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).