(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide

C29H44N4O5 — CID 22984269

IUPAC(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide
SMILESC[C@H](NC(=O)C(O)C1CCCC1)C(=O)NC1C(=O)N(CC(C)(C)C)c2ccccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C29H44N4O5/c1-18(30-25(36)23(34)19-12-8-9-13-19)24(35)31-22-26(37)32(16-28(2,3)4)20-14-10-11-15-21(20)33(27(22)38)17-29(5,6)7/h10-11,14-15,18-19,22-23,34H,8-9,12-13,16-17H2,1-7H3,(H,30,36)(H,31,35)/t18-,23?/m0/s1
InChIKeyLUNASJRZGXLISD-XNUZUHMRSA-N
MW528.69 g/mol
LogP3.00
Rot. Bonds7

About (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide

(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide (PubChem CID 22984269) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide
PubChem CID22984269
Molecular FormulaC29H44N4O5
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Name(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide
SMILESC[C@H](NC(=O)C(O)C1CCCC1)C(=O)NC1C(=O)N(CC(C)(C)C)c2ccccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C29H44N4O5/c1-18(30-25(36)23(34)19-12-8-9-13-19)24(35)31-22-26(37)32(16-28(2,3)4)20-14-10-11-15-21(20)33(27(22)38)17-29(5,6)7/h10-11,14-15,18-19,22-23,34H,8-9,12-13,16-17H2,1-7H3,(H,30,36)(H,31,35)/t18-,23?/m0/s1
InChIKeyLUNASJRZGXLISD-XNUZUHMRSA-N
XLogP3.00
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide (CID 22984269) is (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide is C[C@H](NC(=O)C(O)C1CCCC1)C(=O)NC1C(=O)N(CC(C)(C)C)c2ccccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide?
The InChIKey is LUNASJRZGXLISD-XNUZUHMRSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-18(30-25(36)23(34)19-12-8-9-13-19)24(35)31-22-26(37)32(16-28(2,3)4)20-14-10-11-15-21(20)33(27(22)38)17-29(5,6)7/h10-11,14-15,18-19,22-23,34H,8-9,12-13,16-17H2,1-7H3,(H,30,36)(H,31,35)/t18-,23?/m0/s1.
What are the key properties of (2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide?
(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide has a molecular weight of 528.69 g/mol, XLogP of 3.00, 7 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(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide is sourced from PubChem (CID 22984269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).