(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide

C27H32N4O5 — CID 22984264

IUPAC(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide
SMILESCN1C(=O)C(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2CCCC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C27H32N4O5/c1-30-21-9-5-6-10-22(21)31(2)27(36)24(26(30)35)29-25(34)20(15-18-11-13-19(32)14-12-18)28-23(33)16-17-7-3-4-8-17/h5-6,9-14,17,20,24,32H,3-4,7-8,15-16H2,1-2H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyNSLCTRMTAMFQGL-FQEVSTJZSA-N
MW492.58 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 22984264) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide
PubChem CID22984264
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide
SMILESCN1C(=O)C(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2CCCC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C27H32N4O5/c1-30-21-9-5-6-10-22(21)31(2)27(36)24(26(30)35)29-25(34)20(15-18-11-13-19(32)14-12-18)28-23(33)16-17-7-3-4-8-17/h5-6,9-14,17,20,24,32H,3-4,7-8,15-16H2,1-2H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyNSLCTRMTAMFQGL-FQEVSTJZSA-N
XLogP2.12
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 22984263
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methylbutanamide
CID 154731926
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide
CID 69270505
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
CID 22984243
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
2-cycloheptyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 102673858
2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide
CID 10141558
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide (CID 22984264) is (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide is CN1C(=O)C(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2CCCC2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is NSLCTRMTAMFQGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-30-21-9-5-6-10-22(21)31(2)27(36)24(26(30)35)29-25(34)20(15-18-11-13-19(32)14-12-18)28-23(33)16-17-7-3-4-8-17/h5-6,9-14,17,20,24,32H,3-4,7-8,15-16H2,1-2H3,(H,28,33)(H,29,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 492.58 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 22984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).