(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide

C32H36N4O4 — CID 70681020

IUPAC(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C32H36N4O4/c1-22(2)30(31(38)33-24-15-17-35(18-16-24)20-23-9-5-3-6-10-23)36-21-29(37)34-28-14-13-26(19-27(28)32(36)39)40-25-11-7-4-8-12-25/h3-14,19,22,24,30H,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37)/t30-/m0/s1
InChIKeyPLLATLJFWFCODP-PMERELPUSA-N
MW540.66 g/mol
LogP4.68
Rot. Bonds8

About (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide

(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide (PubChem CID 70681020) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide
PubChem CID70681020
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C32H36N4O4/c1-22(2)30(31(38)33-24-15-17-35(18-16-24)20-23-9-5-3-6-10-23)36-21-29(37)34-28-14-13-26(19-27(28)32(36)39)40-25-11-7-4-8-12-25/h3-14,19,22,24,30H,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37)/t30-/m0/s1
InChIKeyPLLATLJFWFCODP-PMERELPUSA-N
XLogP4.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide (CID 70681020) is (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O.
What is the InChIKey of (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide?
The InChIKey is PLLATLJFWFCODP-PMERELPUSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-22(2)30(31(38)33-24-15-17-35(18-16-24)20-23-9-5-3-6-10-23)36-21-29(37)34-28-14-13-26(19-27(28)32(36)39)40-25-11-7-4-8-12-25/h3-14,19,22,24,30H,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37)/t30-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide?
(2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide has a molecular weight of 540.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide is sourced from PubChem (CID 70681020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).