N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide

C25H32N4O2 — CID 174402680

IUPACN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C25H32N4O2/c1-4-5-7-16-21(30)27-17(2)24(31)23-25(26)29(3)20-15-11-10-14-19(20)22(28-23)18-12-8-6-9-13-18/h6,8-15,17,23,25H,4-5,7,16,26H2,1-3H3,(H,27,30)/t17?,23?,25-/m0/s1
InChIKeyXURSUGVCMLVGHU-JOYOMSCZSA-N
MW420.56 g/mol
LogP3.28
Rot. Bonds8

About N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide

N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide (PubChem CID 174402680) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide
PubChem CID174402680
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C25H32N4O2/c1-4-5-7-16-21(30)27-17(2)24(31)23-25(26)29(3)20-15-11-10-14-19(20)22(28-23)18-12-8-6-9-13-18/h6,8-15,17,23,25H,4-5,7,16,26H2,1-3H3,(H,27,30)/t17?,23?,25-/m0/s1
InChIKeyXURSUGVCMLVGHU-JOYOMSCZSA-N
XLogP3.28
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide (CID 174402680) is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide is CCCCCC(=O)NC(C)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N.
What is the InChIKey of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide?
The InChIKey is XURSUGVCMLVGHU-JOYOMSCZSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-4-5-7-16-21(30)27-17(2)24(31)23-25(26)29(3)20-15-11-10-14-19(20)22(28-23)18-12-8-6-9-13-18/h6,8-15,17,23,25H,4-5,7,16,26H2,1-3H3,(H,27,30)/t17?,23?,25-/m0/s1.
What are the key properties of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide?
N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide has a molecular weight of 420.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 174402680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).