benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate

C32H37N3O4 — CID 102237512

IUPACbenzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-22(2)19-27(34-30(36)23(3)33-32(38)39-21-25-15-9-5-10-16-25)28-29(26-17-11-6-12-18-26)35(31(28)37)20-24-13-7-4-8-14-24/h4-18,22-23,27-29H,19-21H2,1-3H3,(H,33,38)(H,34,36)/t23-,27-,28-,29-/m0/s1
InChIKeyJRSHDUDGZQAZNM-HPEBZSCQSA-N
MW527.67 g/mol
LogP5.23
Rot. Bonds11

About benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 102237512) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID102237512
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C32H37N3O4/c1-22(2)19-27(34-30(36)23(3)33-32(38)39-21-25-15-9-5-10-16-25)28-29(26-17-11-6-12-18-26)35(31(28)37)20-24-13-7-4-8-14-24/h4-18,22-23,27-29H,19-21H2,1-3H3,(H,33,38)(H,34,36)/t23-,27-,28-,29-/m0/s1
InChIKeyJRSHDUDGZQAZNM-HPEBZSCQSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S)-1-[(2R,3S)-1-benzyl-2-(4-chlorophenyl)-4-oxoazetidin-3-yl]ethyl]carbamate
CID 10906455
benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 100979222
benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 102093607
benzyl N-[(1S)-1-[(2S,3R)-1-benzyl-2-(furan-2-yl)-4-oxoazetidin-3-yl]-2-methylpropyl]carbamate
CID 10884533
benzyl N-[1-[1-benzyl-2-(furan-2-yl)-4-oxoazetidin-3-yl]ethyl]carbamate
CID 4866646
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
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CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate (CID 102237512) is benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JRSHDUDGZQAZNM-HPEBZSCQSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-22(2)19-27(34-30(36)23(3)33-32(38)39-21-25-15-9-5-10-16-25)28-29(26-17-11-6-12-18-26)35(31(28)37)20-24-13-7-4-8-14-24/h4-18,22-23,27-29H,19-21H2,1-3H3,(H,33,38)(H,34,36)/t23-,27-,28-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-3-methylbutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102237512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).