benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C28H31N3O3 — CID 3247279

IUPACbenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-20(26(32)30-18-23-15-9-10-16-29-23)24-17-28(24,2)25(22-13-7-4-8-14-22)31-27(33)34-19-21-11-5-3-6-12-21/h3-16,20,24-25H,17-19H2,1-2H3,(H,30,32)(H,31,33)/t20-,24-,25-,28+/m1/s1
InChIKeyAHRCPCLEXQYEJS-PFCXFHTISA-N
MW457.57 g/mol
LogP5.03
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247279) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID3247279
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccccn1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-20(26(32)30-18-23-15-9-10-16-29-23)24-17-28(24,2)25(22-13-7-4-8-14-22)31-27(33)34-19-21-11-5-3-6-12-21/h3-16,20,24-25H,17-19H2,1-2H3,(H,30,32)(H,31,33)/t20-,24-,25-,28+/m1/s1
InChIKeyAHRCPCLEXQYEJS-PFCXFHTISA-N
XLogP5.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247279) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1ccccn1)[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-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is AHRCPCLEXQYEJS-PFCXFHTISA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(26(32)30-18-23-15-9-10-16-29-23)24-17-28(24,2)25(22-13-7-4-8-14-22)31-27(33)34-19-21-11-5-3-6-12-21/h3-16,20,24-25H,17-19H2,1-2H3,(H,30,32)(H,31,33)/t20-,24-,25-,28+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).