benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C30H34N2O5S — CID 3247287

IUPACbenzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O5S/c1-21(28(33)31-19-22-14-16-25(17-15-22)38(3,35)36)26-18-30(26,2)27(24-12-8-5-9-13-24)32-29(34)37-20-23-10-6-4-7-11-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,31,33)(H,32,34)/t21-,26+,27+,30-/m1/s1
InChIKeyZPHKIJHPMZCGOP-MQGQQMBBSA-N
MW534.68 g/mol
LogP5.04
Rot. Bonds10

About benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247287) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID3247287
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Namebenzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O5S/c1-21(28(33)31-19-22-14-16-25(17-15-22)38(3,35)36)26-18-30(26,2)27(24-12-8-5-9-13-24)32-29(34)37-20-23-10-6-4-7-11-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,31,33)(H,32,34)/t21-,26+,27+,30-/m1/s1
InChIKeyZPHKIJHPMZCGOP-MQGQQMBBSA-N
XLogP5.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247287) is benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is ZPHKIJHPMZCGOP-MQGQQMBBSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-21(28(33)31-19-22-14-16-25(17-15-22)38(3,35)36)26-18-30(26,2)27(24-12-8-5-9-13-24)32-29(34)37-20-23-10-6-4-7-11-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,31,33)(H,32,34)/t21-,26+,27+,30-/m1/s1.
What are the key properties of benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 534.68 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).