tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate

C26H33ClN4O6S — CID 68886814

IUPACtert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate
SMILESCc1cc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C26H33ClN4O6S/c1-16-14-17(7-8-19(16)31-12-13-36-15-22(31)32)29-23(33)18(30-24(34)20-9-10-21(27)38-20)6-5-11-28-25(35)37-26(2,3)4/h7-10,14,18H,5-6,11-13,15H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)
InChIKeyDUAMBQYLICRRHR-UHFFFAOYSA-N
MW565.09 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate

tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate (PubChem CID 68886814) has the molecular formula C26H33ClN4O6S and a molecular weight of 565.09 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate
PubChem CID68886814
Molecular FormulaC26H33ClN4O6S
Molecular Weight565.09 g/mol
Exact Mass564.18
IUPAC Nametert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate
SMILESCc1cc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIInChI=1S/C26H33ClN4O6S/c1-16-14-17(7-8-19(16)31-12-13-36-15-22(31)32)29-23(33)18(30-24(34)20-9-10-21(27)38-20)6-5-11-28-25(35)37-26(2,3)4/h7-10,14,18H,5-6,11-13,15H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)
InChIKeyDUAMBQYLICRRHR-UHFFFAOYSA-N
XLogP4.12
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.09
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
tert-butyl N-[[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]imidazol-2-yl]methyl]carbamate
CID 25099794
4-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-N'-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]hexanediamide
CID 68883498
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043
5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91196594
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
5-chloro-N-[(2S)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylcarbamoylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90947174
5-chloro-N-[(2R)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-2-(2,2-dimethylpropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90931631
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-methylsulfonylpentanamide
CID 77168320
N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91310027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate (CID 68886814) is tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate is Cc1cc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O.
What is the InChIKey of tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate?
The InChIKey is DUAMBQYLICRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O6S/c1-16-14-17(7-8-19(16)31-12-13-36-15-22(31)32)29-23(33)18(30-24(34)20-9-10-21(27)38-20)6-5-11-28-25(35)37-26(2,3)4/h7-10,14,18H,5-6,11-13,15H2,1-4H3,(H,28,35)(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate?
tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate has a molecular weight of 565.09 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chlorothiophene-2-carbonyl)amino]-5-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-5-oxopentyl]carbamate is sourced from PubChem (CID 68886814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).