3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide

C29H38N2O4 — CID 6723604

IUPAC3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H38N2O4/c32-21-26(29(35)30-25-18-11-6-4-2-1-3-5-7-12-19-25)31-28(34)24-17-13-16-23(20-24)27(33)22-14-9-8-10-15-22/h8-10,13-17,20,25-26,32H,1-7,11-12,18-19,21H2,(H,30,35)(H,31,34)/t26-/m0/s1
InChIKeyBRKWALVFUHNWBT-SANMLTNESA-N
MW478.63 g/mol
LogP4.80
Rot. Bonds7

About 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide

3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide (PubChem CID 6723604) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
PubChem CID6723604
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H38N2O4/c32-21-26(29(35)30-25-18-11-6-4-2-1-3-5-7-12-19-25)31-28(34)24-17-13-16-23(20-24)27(33)22-14-9-8-10-15-22/h8-10,13-17,20,25-26,32H,1-7,11-12,18-19,21H2,(H,30,35)(H,31,34)/t26-/m0/s1
InChIKeyBRKWALVFUHNWBT-SANMLTNESA-N
XLogP4.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
CID 6723334
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 6723761
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
N-[1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4243741
3-benzoyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723602
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
(2S)-N-cyclopentyl-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 6667454
N-[1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 4051543

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide (CID 6723604) is 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide is O=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide?
The InChIKey is BRKWALVFUHNWBT-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N2O4/c32-21-26(29(35)30-25-18-11-6-4-2-1-3-5-7-12-19-25)31-28(34)24-17-13-16-23(20-24)27(33)22-14-9-8-10-15-22/h8-10,13-17,20,25-26,32H,1-7,11-12,18-19,21H2,(H,30,35)(H,31,34)/t26-/m0/s1.
What are the key properties of 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide?
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide has a molecular weight of 478.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 6723604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).