3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one

C26H37N3O3 — CID 90736807

IUPAC3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)C1(N)N=C(C2CCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H37N3O3/c1-3-4-13-22(30)20(16-17-14-15-17)24(31)26(27)25(32)29(2)21-12-8-7-11-19(21)23(28-26)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,30H,3-6,9-10,13-16,27H2,1-2H3/t20-,22+,26?/m1/s1
InChIKeyXKSRBQDYKNJTJG-VBCRPWMOSA-N
MW439.60 g/mol
LogP3.83
Rot. Bonds9

About 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one

3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one (PubChem CID 90736807) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
PubChem CID90736807
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)C1(N)N=C(C2CCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H37N3O3/c1-3-4-13-22(30)20(16-17-14-15-17)24(31)26(27)25(32)29(2)21-12-8-7-11-19(21)23(28-26)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,30H,3-6,9-10,13-16,27H2,1-2H3/t20-,22+,26?/m1/s1
InChIKeyXKSRBQDYKNJTJG-VBCRPWMOSA-N
XLogP3.83
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one (CID 90736807) is 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)C1(N)N=C(C2CCCC2)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
The InChIKey is XKSRBQDYKNJTJG-VBCRPWMOSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-3-4-13-22(30)20(16-17-14-15-17)24(31)26(27)25(32)29(2)21-12-8-7-11-19(21)23(28-26)18-9-5-6-10-18/h7-8,11-12,17-18,20,22,30H,3-6,9-10,13-16,27H2,1-2H3/t20-,22+,26?/m1/s1.
What are the key properties of 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one?
3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one has a molecular weight of 439.60 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90736807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).