2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide

C30H34N4O4S — CID 19430671

IUPAC2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(OC)cc3SC(NC(=O)C(C)(C)N)C2=O)cc1
InChIInChI=1S/C30H34N4O4S/c1-5-32-26(35)24-9-7-6-8-23(24)20-12-10-19(11-13-20)17-34-18-21-14-15-22(38-4)16-25(21)39-27(28(34)36)33-29(37)30(2,3)31/h6-16,27H,5,17-18,31H2,1-4H3,(H,32,35)(H,33,37)
InChIKeyKVBPYNUIBJTTQJ-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.93
Rot. Bonds8

About 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide

2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide (PubChem CID 19430671) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide
PubChem CID19430671
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(OC)cc3SC(NC(=O)C(C)(C)N)C2=O)cc1
InChIInChI=1S/C30H34N4O4S/c1-5-32-26(35)24-9-7-6-8-23(24)20-12-10-19(11-13-20)17-34-18-21-14-15-22(38-4)16-25(21)39-27(28(34)36)33-29(37)30(2,3)31/h6-16,27H,5,17-18,31H2,1-4H3,(H,32,35)(H,33,37)
InChIKeyKVBPYNUIBJTTQJ-UHFFFAOYSA-N
XLogP3.93
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The IUPAC name of 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide (CID 19430671) is 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide.
What is the SMILES notation for 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The canonical SMILES for 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(OC)cc3SC(NC(=O)C(C)(C)N)C2=O)cc1.
What is the InChIKey of 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The InChIKey is KVBPYNUIBJTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-5-32-26(35)24-9-7-6-8-23(24)20-12-10-19(11-13-20)17-34-18-21-14-15-22(38-4)16-25(21)39-27(28(34)36)33-29(37)30(2,3)31/h6-16,27H,5,17-18,31H2,1-4H3,(H,32,35)(H,33,37).
What are the key properties of 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide has a molecular weight of 546.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-8-methoxy-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 19430671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).