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

C33H40N4O5 — CID 22984263

IUPAC(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CC1CCCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C33H40N4O5/c38-25-15-13-22(14-16-25)17-26(34-29(39)18-21-5-1-2-6-21)31(40)35-30-32(41)36(19-23-9-10-23)27-7-3-4-8-28(27)37(33(30)42)20-24-11-12-24/h3-4,7-8,13-16,21,23-24,26,30,38H,1-2,5-6,9-12,17-20H2,(H,34,39)(H,35,40)/t26-/m0/s1
InChIKeyCCPGKQYEVCGAMK-SANMLTNESA-N
MW572.71 g/mol
LogP3.68
Rot. Bonds11

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

(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 22984263) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
PubChem CID22984263
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
SMILESO=C(CC1CCCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C33H40N4O5/c38-25-15-13-22(14-16-25)17-26(34-29(39)18-21-5-1-2-6-21)31(40)35-30-32(41)36(19-23-9-10-23)27-7-3-4-8-28(27)37(33(30)42)20-24-11-12-24/h3-4,7-8,13-16,21,23-24,26,30,38H,1-2,5-6,9-12,17-20H2,(H,34,39)(H,35,40)/t26-/m0/s1
InChIKeyCCPGKQYEVCGAMK-SANMLTNESA-N
XLogP3.68
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 22984264
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
(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
CID 22984243
2-cycloheptyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 102673858
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 155214747
N-[5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-hydroxypropanamide
CID 21076597
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide (CID 22984263) is (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide is O=C(CC1CCCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O.
What is the InChIKey of (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is CCPGKQYEVCGAMK-SANMLTNESA-N. The full InChI is InChI=1S/C33H40N4O5/c38-25-15-13-22(14-16-25)17-26(34-29(39)18-21-5-1-2-6-21)31(40)35-30-32(41)36(19-23-9-10-23)27-7-3-4-8-28(27)37(33(30)42)20-24-11-12-24/h3-4,7-8,13-16,21,23-24,26,30,38H,1-2,5-6,9-12,17-20H2,(H,34,39)(H,35,40)/t26-/m0/s1.
What are the key properties of (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 572.71 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 22984263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).