lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

C27H32ClLiN2O4 — CID 166010120

IUPAClithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCC(C)(C)OC(=O)N(C/C=C/C(=O)[O-])CCCCN1c2ccccc2CCc2ccc(Cl)cc21.[Li+]
InChIInChI=1S/C27H33ClN2O4.Li/c1-27(2,3)34-26(33)29(17-8-11-25(31)32)16-6-7-18-30-23-10-5-4-9-20(23)12-13-21-14-15-22(28)19-24(21)30;/h4-5,8-11,14-15,19H,6-7,12-13,16-18H2,1-3H3,(H,31,32);/q;+1/p-1/b11-8+;
InChIKeyUVRFZGHFKHJADN-YGCVIUNWSA-M
MW490.96 g/mol
LogP1.90
Rot. Bonds8

About lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (PubChem CID 166010120) has the molecular formula C27H32ClLiN2O4 and a molecular weight of 490.96 g/mol. Its IUPAC name is lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namelithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
PubChem CID166010120
Molecular FormulaC27H32ClLiN2O4
Molecular Weight490.96 g/mol
Exact Mass490.22
IUPAC Namelithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCC(C)(C)OC(=O)N(C/C=C/C(=O)[O-])CCCCN1c2ccccc2CCc2ccc(Cl)cc21.[Li+]
InChIInChI=1S/C27H33ClN2O4.Li/c1-27(2,3)34-26(33)29(17-8-11-25(31)32)16-6-7-18-30-23-10-5-4-9-20(23)12-13-21-14-15-22(28)19-24(21)30;/h4-5,8-11,14-15,19H,6-7,12-13,16-18H2,1-3H3,(H,31,32);/q;+1/p-1/b11-8+;
InChIKeyUVRFZGHFKHJADN-YGCVIUNWSA-M
XLogP1.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate with MolForge

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Related Compounds

(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide
CID 155367847
tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010077
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709578
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010167
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631

Frequently Asked Questions

What is the IUPAC name of lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The IUPAC name of lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (CID 166010120) is lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.
What is the SMILES notation for lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The canonical SMILES for lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is CC(C)(C)OC(=O)N(C/C=C/C(=O)[O-])CCCCN1c2ccccc2CCc2ccc(Cl)cc21.[Li+].
What is the InChIKey of lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The InChIKey is UVRFZGHFKHJADN-YGCVIUNWSA-M. The full InChI is InChI=1S/C27H33ClN2O4.Li/c1-27(2,3)34-26(33)29(17-8-11-25(31)32)16-6-7-18-30-23-10-5-4-9-20(23)12-13-21-14-15-22(28)19-24(21)30;/h4-5,8-11,14-15,19H,6-7,12-13,16-18H2,1-3H3,(H,31,32);/q;+1/p-1/b11-8+;.
What are the key properties of lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate has a molecular weight of 490.96 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is sourced from PubChem (CID 166010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).