(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

C34H46N4O3 — CID 69062639

IUPAC(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC2CCCCC2)C1=O
InChIInChI=1S/C34H46N4O3/c1-4-5-18-26(31(35)39)28(21-23(2)3)33(40)37-32-34(41)38(22-24-14-8-6-9-15-24)29-20-13-12-19-27(29)30(36-32)25-16-10-7-11-17-25/h7,10-13,16-17,19-20,23-24,26,28,32H,4-6,8-9,14-15,18,21-22H2,1-3H3,(H2,35,39)(H,37,40)/t26-,28+,32?/m0/s1
InChIKeyDOICTBIALLNLPI-NOUBFSLESA-N
MW558.77 g/mol
LogP5.85
Rot. Bonds12

About (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide (PubChem CID 69062639) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
PubChem CID69062639
Molecular FormulaC34H46N4O3
Molecular Weight558.77 g/mol
Exact Mass558.36
IUPAC Name(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC2CCCCC2)C1=O
InChIInChI=1S/C34H46N4O3/c1-4-5-18-26(31(35)39)28(21-23(2)3)33(40)37-32-34(41)38(22-24-14-8-6-9-15-24)29-20-13-12-19-27(29)30(36-32)25-16-10-7-11-17-25/h7,10-13,16-17,19-20,23-24,26,28,32H,4-6,8-9,14-15,18,21-22H2,1-3H3,(H2,35,39)(H,37,40)/t26-,28+,32?/m0/s1
InChIKeyDOICTBIALLNLPI-NOUBFSLESA-N
XLogP5.85
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide (CID 69062639) is (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC2CCCCC2)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
The InChIKey is DOICTBIALLNLPI-NOUBFSLESA-N. The full InChI is InChI=1S/C34H46N4O3/c1-4-5-18-26(31(35)39)28(21-23(2)3)33(40)37-32-34(41)38(22-24-14-8-6-9-15-24)29-20-13-12-19-27(29)30(36-32)25-16-10-7-11-17-25/h7,10-13,16-17,19-20,23-24,26,28,32H,4-6,8-9,14-15,18,21-22H2,1-3H3,(H2,35,39)(H,37,40)/t26-,28+,32?/m0/s1.
What are the key properties of (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide?
(2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide has a molecular weight of 558.77 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-N'-[1-(cyclohexylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 69062639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).