lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide

C20H29LiN2O4S — CID 162144062

IUPAClithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide
SMILESCC(C)(C)OC(=O)N[C@@H]1CS[C@@H](c2ccccc2)CN(CC2CC2)C1=O.[Li+].[OH-]
InChIInChI=1S/C20H28N2O3S.Li.H2O/c1-20(2,3)25-19(24)21-16-13-26-17(15-7-5-4-6-8-15)12-22(18(16)23)11-14-9-10-14;;/h4-8,14,16-17H,9-13H2,1-3H3,(H,21,24);;1H2/q;+1;/p-1/t16-,17-;;/m1../s1
InChIKeyZKHUZMPMNUFYDF-QAPNYFPESA-M
MW400.47 g/mol
LogP0.43
Rot. Bonds4

About lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide

lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide (PubChem CID 162144062) has the molecular formula C20H29LiN2O4S and a molecular weight of 400.47 g/mol. Its IUPAC name is lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide
PubChem CID162144062
Molecular FormulaC20H29LiN2O4S
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Namelithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide
SMILESCC(C)(C)OC(=O)N[C@@H]1CS[C@@H](c2ccccc2)CN(CC2CC2)C1=O.[Li+].[OH-]
InChIInChI=1S/C20H28N2O3S.Li.H2O/c1-20(2,3)25-19(24)21-16-13-26-17(15-7-5-4-6-8-15)12-22(18(16)23)11-14-9-10-14;;/h4-8,14,16-17H,9-13H2,1-3H3,(H,21,24);;1H2/q;+1;/p-1/t16-,17-;;/m1../s1
InChIKeyZKHUZMPMNUFYDF-QAPNYFPESA-M
XLogP0.43
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
(3S,5S)-3-amino-1-methyl-5-phenylpiperidin-2-one;tert-butyl N-(1-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate;tert-butyl N-[(3S,5S)-1-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
CID 159065930
tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate
CID 11467775
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide?
The IUPAC name of lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide (CID 162144062) is lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide.
What is the SMILES notation for lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide?
The canonical SMILES for lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide is CC(C)(C)OC(=O)N[C@@H]1CS[C@@H](c2ccccc2)CN(CC2CC2)C1=O.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide?
The InChIKey is ZKHUZMPMNUFYDF-QAPNYFPESA-M. The full InChI is InChI=1S/C20H28N2O3S.Li.H2O/c1-20(2,3)25-19(24)21-16-13-26-17(15-7-5-4-6-8-15)12-22(18(16)23)11-14-9-10-14;;/h4-8,14,16-17H,9-13H2,1-3H3,(H,21,24);;1H2/q;+1;/p-1/t16-,17-;;/m1../s1.
What are the key properties of lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide?
lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide has a molecular weight of 400.47 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide is sourced from PubChem (CID 162144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).