benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C32H32N2O3 — CID 5461857

IUPACbenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H32N2O3/c1-22(30(35)33-27-18-17-24-13-9-10-16-26(24)19-27)28-20-32(28,2)29(25-14-7-4-8-15-25)34-31(36)37-21-23-11-5-3-6-12-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,33,35)(H,34,36)/t22-,28-,29-,32+/m1/s1
InChIKeyPMQPWUPXHSFOLR-NMMRILNBSA-N
MW492.62 g/mol
LogP7.11
Rot. Bonds8

About benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 5461857) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID5461857
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H32N2O3/c1-22(30(35)33-27-18-17-24-13-9-10-16-26(24)19-27)28-20-32(28,2)29(25-14-7-4-8-15-25)34-31(36)37-21-23-11-5-3-6-12-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,33,35)(H,34,36)/t22-,28-,29-,32+/m1/s1
InChIKeyPMQPWUPXHSFOLR-NMMRILNBSA-N
XLogP7.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 5461857) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is PMQPWUPXHSFOLR-NMMRILNBSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-22(30(35)33-27-18-17-24-13-9-10-16-26(24)19-27)28-20-32(28,2)29(25-14-7-4-8-15-25)34-31(36)37-21-23-11-5-3-6-12-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,33,35)(H,34,36)/t22-,28-,29-,32+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 5461857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).