(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide

C30H34N4O2 — CID 174457665

IUPAC(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide
SMILESC[C@H](C[C@@H](O)[C@H](C(=O)N[C@H]1CN(C)c2ccccc2C(c2ccccn2)=N1)C1CC1)c1ccccc1
InChIInChI=1S/C30H34N4O2/c1-20(21-10-4-3-5-11-21)18-26(35)28(22-15-16-22)30(36)33-27-19-34(2)25-14-7-6-12-23(25)29(32-27)24-13-8-9-17-31-24/h3-14,17,20,22,26-28,35H,15-16,18-19H2,1-2H3,(H,33,36)/t20-,26-,27+,28-/m1/s1
InChIKeyVRQIUKVZTANBIN-MDPVMDPHSA-N
MW482.63 g/mol
LogP4.39
Rot. Bonds8

About (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide

(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide (PubChem CID 174457665) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide.

Molecular Properties

Compound Name(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide
PubChem CID174457665
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide
SMILESC[C@H](C[C@@H](O)[C@H](C(=O)N[C@H]1CN(C)c2ccccc2C(c2ccccn2)=N1)C1CC1)c1ccccc1
InChIInChI=1S/C30H34N4O2/c1-20(21-10-4-3-5-11-21)18-26(35)28(22-15-16-22)30(36)33-27-19-34(2)25-14-7-6-12-23(25)29(32-27)24-13-8-9-17-31-24/h3-14,17,20,22,26-28,35H,15-16,18-19H2,1-2H3,(H,33,36)/t20-,26-,27+,28-/m1/s1
InChIKeyVRQIUKVZTANBIN-MDPVMDPHSA-N
XLogP4.39
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide?
The IUPAC name of (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide (CID 174457665) is (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide.
What is the SMILES notation for (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide?
The canonical SMILES for (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide is C[C@H](C[C@@H](O)[C@H](C(=O)N[C@H]1CN(C)c2ccccc2C(c2ccccn2)=N1)C1CC1)c1ccccc1.
What is the InChIKey of (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide?
The InChIKey is VRQIUKVZTANBIN-MDPVMDPHSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20(21-10-4-3-5-11-21)18-26(35)28(22-15-16-22)30(36)33-27-19-34(2)25-14-7-6-12-23(25)29(32-27)24-13-8-9-17-31-24/h3-14,17,20,22,26-28,35H,15-16,18-19H2,1-2H3,(H,33,36)/t20-,26-,27+,28-/m1/s1.
What are the key properties of (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide?
(2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide has a molecular weight of 482.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-cyclopropyl-3-hydroxy-N-[(3R)-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepin-3-yl]-5-phenylhexanamide is sourced from PubChem (CID 174457665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).