benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C33H39N3O5 — CID 102093607

IUPACbenzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H39N3O5/c1-33(2,3)41-32(39)35-27(20-13-21-34-31(38)40-23-25-16-9-5-10-17-25)28-29(26-18-11-6-12-19-26)36(30(28)37)22-24-14-7-4-8-15-24/h4-12,14-19,27-29H,13,20-23H2,1-3H3,(H,34,38)(H,35,39)/t27-,28-,29-/m0/s1
InChIKeyHBNZCBFCQTVAEV-AWCRTANDSA-N
MW557.69 g/mol
LogP5.99
Rot. Bonds11

About benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 102093607) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID102093607
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Namebenzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H39N3O5/c1-33(2,3)41-32(39)35-27(20-13-21-34-31(38)40-23-25-16-9-5-10-17-25)28-29(26-18-11-6-12-19-26)36(30(28)37)22-24-14-7-4-8-15-24/h4-12,14-19,27-29H,13,20-23H2,1-3H3,(H,34,38)(H,35,39)/t27-,28-,29-/m0/s1
InChIKeyHBNZCBFCQTVAEV-AWCRTANDSA-N
XLogP5.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 100979222
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 102093607) is benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is HBNZCBFCQTVAEV-AWCRTANDSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-33(2,3)41-32(39)35-27(20-13-21-34-31(38)40-23-25-16-9-5-10-17-25)28-29(26-18-11-6-12-19-26)36(30(28)37)22-24-14-7-4-8-15-24/h4-12,14-19,27-29H,13,20-23H2,1-3H3,(H,34,38)(H,35,39)/t27-,28-,29-/m0/s1.
What are the key properties of benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 557.69 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-[(3S,4R)-1-benzyl-2-oxo-4-phenylazetidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 102093607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).