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

C33H37N3O4 — CID 5461330

IUPACbenzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
SMILESCNC(=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/C33H37N3O4/c1-32(29(37)34-3)19-25(32)27(23-15-9-5-10-16-23)35-30(38)33(2)20-26(33)28(24-17-11-6-12-18-24)36-31(39)40-21-22-13-7-4-8-14-22/h4-18,25-28H,19-21H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27+,28+,32+,33+/m0/s1
InChIKeyINLKETLLWBVNPS-XCOFGRSJSA-N
MW539.68 g/mol
LogP5.31
Rot. Bonds10

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

benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 5461330) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID5461330
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Namebenzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
SMILESCNC(=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/C33H37N3O4/c1-32(29(37)34-3)19-25(32)27(23-15-9-5-10-16-23)35-30(38)33(2)20-26(33)28(24-17-11-6-12-18-24)36-31(39)40-21-22-13-7-4-8-14-22/h4-18,25-28H,19-21H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27+,28+,32+,33+/m0/s1
InChIKeyINLKETLLWBVNPS-XCOFGRSJSA-N
XLogP5.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
((S)-1-{(S)-1-[(S)-1-Formyl-3-(trityl-carbamoyl)-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 516015
methyl (2R)-2-[(1R,2S)-2-methyl-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247271
methyl (2R)-2-[(1S,2R)-2-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247272
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247278
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247281
N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester
CID 3247282
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247284
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-(methylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247286
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247287
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247290
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247291

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate (CID 5461330) is benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate is CNC(=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)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is INLKETLLWBVNPS-XCOFGRSJSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-32(29(37)34-3)19-25(32)27(23-15-9-5-10-16-23)35-30(38)33(2)20-26(33)28(24-17-11-6-12-18-24)36-31(39)40-21-22-13-7-4-8-14-22/h4-18,25-28H,19-21H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27+,28+,32+,33+/m0/s1.
What are the key properties of benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1R,2R)-2-methyl-2-[[(S)-[(1R,2R)-2-methyl-2-(methylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 5461330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).