(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide

C28H34N4O3 — CID 68581791

IUPAC(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(CC1CC1)C(N)=O
InChIInChI=1S/C28H34N4O3/c1-17(2)15-22(21(25(29)33)16-18-13-14-18)27(34)31-26-28(35)32(3)23-12-8-7-11-20(23)24(30-26)19-9-5-4-6-10-19/h4-12,17-18,21-22,26H,13-16H2,1-3H3,(H2,29,33)(H,31,34)/t21?,22-,26?/m1/s1
InChIKeyYSNLYVNRLNJKPI-GUXMJAIHSA-N
MW474.61 g/mol
LogP3.51
Rot. Bonds9

About (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide

(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide (PubChem CID 68581791) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
PubChem CID68581791
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(CC1CC1)C(N)=O
InChIInChI=1S/C28H34N4O3/c1-17(2)15-22(21(25(29)33)16-18-13-14-18)27(34)31-26-28(35)32(3)23-12-8-7-11-20(23)24(30-26)19-9-5-4-6-10-19/h4-12,17-18,21-22,26H,13-16H2,1-3H3,(H2,29,33)(H,31,34)/t21?,22-,26?/m1/s1
InChIKeyYSNLYVNRLNJKPI-GUXMJAIHSA-N
XLogP3.51
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide (CID 68581791) is (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide is CC(C)C[C@@H](C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(CC1CC1)C(N)=O.
What is the InChIKey of (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide?
The InChIKey is YSNLYVNRLNJKPI-GUXMJAIHSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-17(2)15-22(21(25(29)33)16-18-13-14-18)27(34)31-26-28(35)32(3)23-12-8-7-11-20(23)24(30-26)19-9-5-4-6-10-19/h4-12,17-18,21-22,26H,13-16H2,1-3H3,(H2,29,33)(H,31,34)/t21?,22-,26?/m1/s1.
What are the key properties of (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide?
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide has a molecular weight of 474.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 68581791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).