(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C25H35N5O4 — CID 58635296

IUPAC(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(N2CCOCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H35N5O4/c1-5-8-17(21(26)31)19(15-16(2)3)24(32)28-22-25(33)29(4)20-10-7-6-9-18(20)23(27-22)30-11-13-34-14-12-30/h5-7,9-10,16-17,19,22H,1,8,11-15H2,2-4H3,(H2,26,31)(H,28,32)/t17?,19-,22?/m1/s1
InChIKeyMLDWQNBPNFWRPH-IMYXXEESSA-N
MW469.59 g/mol
LogP1.52
Rot. Bonds8

About (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 58635296) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID58635296
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(N2CCOCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H35N5O4/c1-5-8-17(21(26)31)19(15-16(2)3)24(32)28-22-25(33)29(4)20-10-7-6-9-18(20)23(27-22)30-11-13-34-14-12-30/h5-7,9-10,16-17,19,22H,1,8,11-15H2,2-4H3,(H2,26,31)(H,28,32)/t17?,19-,22?/m1/s1
InChIKeyMLDWQNBPNFWRPH-IMYXXEESSA-N
XLogP1.52
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 58635296) is (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(N2CCOCC2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is MLDWQNBPNFWRPH-IMYXXEESSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-5-8-17(21(26)31)19(15-16(2)3)24(32)28-22-25(33)29(4)20-10-7-6-9-18(20)23(27-22)30-11-13-34-14-12-30/h5-7,9-10,16-17,19,22H,1,8,11-15H2,2-4H3,(H2,26,31)(H,28,32)/t17?,19-,22?/m1/s1.
What are the key properties of (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 469.59 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 58635296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).