tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium

C32H46N4O3V — CID 142075496

IUPACtert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
SMILESC=CC.CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.[H][H].[V]
InChIInChI=1S/C29H38N4O3.C3H6.V.H2/c1-21(2)19-26(27(34)31-14-13-30)24-8-6-7-23(20-24)22-9-11-25(12-10-22)32-15-17-33(18-16-32)28(35)36-29(3,4)5;1-3-2;;/h6-12,20-21,26H,14-19H2,1-5H3,(H,31,34);3H,1H2,2H3;;1H
InChIKeyTWLQINLWFKZAAT-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.62
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium

tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium (PubChem CID 142075496) has the molecular formula C32H46N4O3V and a molecular weight of 585.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
PubChem CID142075496
Molecular FormulaC32H46N4O3V
Molecular Weight585.69 g/mol
Exact Mass585.30
IUPAC Nametert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
SMILESC=CC.CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.[H][H].[V]
InChIInChI=1S/C29H38N4O3.C3H6.V.H2/c1-21(2)19-26(27(34)31-14-13-30)24-8-6-7-23(20-24)22-9-11-25(12-10-22)32-15-17-33(18-16-32)28(35)36-29(3,4)5;1-3-2;;/h6-12,20-21,26H,14-19H2,1-5H3,(H,31,34);3H,1H2,2H3;;1H
InChIKeyTWLQINLWFKZAAT-UHFFFAOYSA-N
XLogP6.62
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18628847
tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
CID 10228073
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 69178361
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate
CID 87717313
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
CID 10182349
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium?
The IUPAC name of tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium (CID 142075496) is tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium?
The canonical SMILES for tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium is C=CC.CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.[H][H].[V].
What is the InChIKey of tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium?
The InChIKey is TWLQINLWFKZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3.C3H6.V.H2/c1-21(2)19-26(27(34)31-14-13-30)24-8-6-7-23(20-24)22-9-11-25(12-10-22)32-15-17-33(18-16-32)28(35)36-29(3,4)5;1-3-2;;/h6-12,20-21,26H,14-19H2,1-5H3,(H,31,34);3H,1H2,2H3;;1H.
What are the key properties of tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium?
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium has a molecular weight of 585.69 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium is sourced from PubChem (CID 142075496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).