benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate

C35H41N3O4 — CID 22525048

IUPACbenzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
SMILESCC(C)NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41N3O4/c1-23(2)36-31(39)34(3)20-27(34)29(25-16-10-6-11-17-25)37-32(40)35(4)21-28(35)30(26-18-12-7-13-19-26)38-33(41)42-22-24-14-8-5-9-15-24/h5-19,23,27-30H,20-22H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-,30-,34-,35-/m1/s1
InChIKeyCIBUWALBUGNTGF-NXZZRPMRSA-N
MW567.73 g/mol
LogP6.09
Rot. Bonds11

About benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 22525048) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID22525048
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
SMILESCC(C)NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41N3O4/c1-23(2)36-31(39)34(3)20-27(34)29(25-16-10-6-11-17-25)37-32(40)35(4)21-28(35)30(26-18-12-7-13-19-26)38-33(41)42-22-24-14-8-5-9-15-24/h5-19,23,27-30H,20-22H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-,30-,34-,35-/m1/s1
InChIKeyCIBUWALBUGNTGF-NXZZRPMRSA-N
XLogP6.09
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
CID 5461352
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
benzyl N-[(S)-[(2S)-5-oxo-2H-furan-2-yl]-phenylmethyl]carbamate
CID 15174177
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247318
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate (CID 22525048) is benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate is CC(C)NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)[C@]1(C)C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is CIBUWALBUGNTGF-NXZZRPMRSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-23(2)36-31(39)34(3)20-27(34)29(25-16-10-6-11-17-25)37-32(40)35(4)21-28(35)30(26-18-12-7-13-19-26)38-33(41)42-22-24-14-8-5-9-15-24/h5-19,23,27-30H,20-22H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-,30-,34-,35-/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 567.73 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 22525048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).