benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

C28H35N3O4 — CID 53324050

IUPACbenzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H35N3O4/c1-21(25(32)30-24-15-9-4-10-16-24)29-26(33)28(19-22-11-5-2-6-12-22)17-18-31(28)27(34)35-20-23-13-7-3-8-14-23/h2-3,5-8,11-14,21,24H,4,9-10,15-20H2,1H3,(H,29,33)(H,30,32)/t21-,28+/m0/s1
InChIKeyGHUIPCYYZHRYJX-RBTNQOKQSA-N
MW477.61 g/mol
LogP3.96
Rot. Bonds8

About benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 53324050) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID53324050
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebenzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H35N3O4/c1-21(25(32)30-24-15-9-4-10-16-24)29-26(33)28(19-22-11-5-2-6-12-22)17-18-31(28)27(34)35-20-23-13-7-3-8-14-23/h2-3,5-8,11-14,21,24H,4,9-10,15-20H2,1H3,(H,29,33)(H,30,32)/t21-,28+/m0/s1
InChIKeyGHUIPCYYZHRYJX-RBTNQOKQSA-N
XLogP3.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 53324050) is benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is GHUIPCYYZHRYJX-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-21(25(32)30-24-15-9-4-10-16-24)29-26(33)28(19-22-11-5-2-6-12-22)17-18-31(28)27(34)35-20-23-13-7-3-8-14-23/h2-3,5-8,11-14,21,24H,4,9-10,15-20H2,1H3,(H,29,33)(H,30,32)/t21-,28+/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-2-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 53324050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).