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

C33H34N2O3 — CID 3247322

IUPACbenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1cccc2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O3/c1-23(31(36)34-21-27-18-11-17-25-14-9-10-19-28(25)27)29-20-33(29,2)30(26-15-7-4-8-16-26)35-32(37)38-22-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,34,36)(H,35,37)/t23-,29-,30-,33+/m1/s1
InChIKeyHXTPSXVZIQCSHA-DYJZCLCKSA-N
MW506.65 g/mol
LogP6.79
Rot. Bonds9

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

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247322) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID3247322
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1cccc2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O3/c1-23(31(36)34-21-27-18-11-17-25-14-9-10-19-28(25)27)29-20-33(29,2)30(26-15-7-4-8-16-26)35-32(37)38-22-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,34,36)(H,35,37)/t23-,29-,30-,33+/m1/s1
InChIKeyHXTPSXVZIQCSHA-DYJZCLCKSA-N
XLogP6.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.79
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-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247322) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1cccc2ccccc12)[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-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is HXTPSXVZIQCSHA-DYJZCLCKSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-23(31(36)34-21-27-18-11-17-25-14-9-10-19-28(25)27)29-20-33(29,2)30(26-15-7-4-8-16-26)35-32(37)38-22-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,34,36)(H,35,37)/t23-,29-,30-,33+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 6.79, 9 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-1-ylmethylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).