3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one

C25H30N4O2 — CID 67703627

IUPAC3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(C2CCCCC2)c2c(C(=O)[C@H](N)Cc3ccccc3)cccc21
InChIInChI=1S/C25H30N4O2/c1-29-20-14-8-13-18(23(30)19(26)15-16-9-4-2-5-10-16)21(20)22(28-24(27)25(29)31)17-11-6-3-7-12-17/h2,4-5,8-10,13-14,17,19,24H,3,6-7,11-12,15,26-27H2,1H3/t19-,24?/m1/s1
InChIKeyHOWYTEKTSXZATJ-PHSANKKPSA-N
MW418.54 g/mol
LogP3.07
Rot. Bonds5

About 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one

3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 67703627) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID67703627
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(C2CCCCC2)c2c(C(=O)[C@H](N)Cc3ccccc3)cccc21
InChIInChI=1S/C25H30N4O2/c1-29-20-14-8-13-18(23(30)19(26)15-16-9-4-2-5-10-16)21(20)22(28-24(27)25(29)31)17-11-6-3-7-12-17/h2,4-5,8-10,13-14,17,19,24H,3,6-7,11-12,15,26-27H2,1H3/t19-,24?/m1/s1
InChIKeyHOWYTEKTSXZATJ-PHSANKKPSA-N
XLogP3.07
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one (CID 67703627) is 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N)N=C(C2CCCCC2)c2c(C(=O)[C@H](N)Cc3ccccc3)cccc21.
What is the InChIKey of 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is HOWYTEKTSXZATJ-PHSANKKPSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-29-20-14-8-13-18(23(30)19(26)15-16-9-4-2-5-10-16)21(20)22(28-24(27)25(29)31)17-11-6-3-7-12-17/h2,4-5,8-10,13-14,17,19,24H,3,6-7,11-12,15,26-27H2,1H3/t19-,24?/m1/s1.
What are the key properties of 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one?
3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67703627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).