2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide

C29H29N3O3 — CID 24801058

IUPAC2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide
SMILESC=C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H29N3O3/c1-2-23(18-17-21-11-5-3-6-12-21)30-27(34)19-32-26-16-10-9-15-24(26)28(22-13-7-4-8-14-22)31-25(20-33)29(32)35/h2-16,23,25,33H,1,17-20H2,(H,30,34)/t23-,25-/m1/s1
InChIKeyJIRBTNGEIWLVQU-ILBGXUMGSA-N
MW467.57 g/mol
LogP3.54
Rot. Bonds9

About 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide

2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide (PubChem CID 24801058) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide
PubChem CID24801058
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide
SMILESC=C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H29N3O3/c1-2-23(18-17-21-11-5-3-6-12-21)30-27(34)19-32-26-16-10-9-15-24(26)28(22-13-7-4-8-14-22)31-25(20-33)29(32)35/h2-16,23,25,33H,1,17-20H2,(H,30,34)/t23-,25-/m1/s1
InChIKeyJIRBTNGEIWLVQU-ILBGXUMGSA-N
XLogP3.54
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 59976283
N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 122174985
2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide
CID 53306533
(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide
CID 122225960
(3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59976296
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid
CID 59976337
3-[[2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 20711632
(2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 11757132
4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 59976269
(2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide
CID 22984212

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide?
The IUPAC name of 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide (CID 24801058) is 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide is C=C[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide?
The InChIKey is JIRBTNGEIWLVQU-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-23(18-17-21-11-5-3-6-12-21)30-27(34)19-32-26-16-10-9-15-24(26)28(22-13-7-4-8-14-22)31-25(20-33)29(32)35/h2-16,23,25,33H,1,17-20H2,(H,30,34)/t23-,25-/m1/s1.
What are the key properties of 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide?
2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide is sourced from PubChem (CID 24801058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).