(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

C27H41N3O4 — CID 18346725

IUPAC(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)C(CC1CC1)C(=O)N[C@@H]1N=C(C(C)(C)C)c2ccccc2N(CCCO)C1=O
InChIInChI=1S/C27H41N3O4/c1-5-6-12-22(32)20(17-18-13-14-18)25(33)29-24-26(34)30(15-9-16-31)21-11-8-7-10-19(21)23(28-24)27(2,3)4/h7-8,10-11,18,20,22,24,31-32H,5-6,9,12-17H2,1-4H3,(H,29,33)/t20?,22-,24-/m0/s1
InChIKeyOYNMLHVCQPTYDJ-HEIGWGIGSA-N
MW471.64 g/mol
LogP3.66
Rot. Bonds11

About (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 18346725) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID18346725
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)C(CC1CC1)C(=O)N[C@@H]1N=C(C(C)(C)C)c2ccccc2N(CCCO)C1=O
InChIInChI=1S/C27H41N3O4/c1-5-6-12-22(32)20(17-18-13-14-18)25(33)29-24-26(34)30(15-9-16-31)21-11-8-7-10-19(21)23(28-24)27(2,3)4/h7-8,10-11,18,20,22,24,31-32H,5-6,9,12-17H2,1-4H3,(H,29,33)/t20?,22-,24-/m0/s1
InChIKeyOYNMLHVCQPTYDJ-HEIGWGIGSA-N
XLogP3.66
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 18346725) is (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is CCCC[C@H](O)C(CC1CC1)C(=O)N[C@@H]1N=C(C(C)(C)C)c2ccccc2N(CCCO)C1=O.
What is the InChIKey of (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is OYNMLHVCQPTYDJ-HEIGWGIGSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-5-6-12-22(32)20(17-18-13-14-18)25(33)29-24-26(34)30(15-9-16-31)21-11-8-7-10-19(21)23(28-24)27(2,3)4/h7-8,10-11,18,20,22,24,31-32H,5-6,9,12-17H2,1-4H3,(H,29,33)/t20?,22-,24-/m0/s1.
What are the key properties of (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 471.64 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 18346725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).