tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide (PubChem CID 145147854) has the molecular formula C30H37ClFN3O6S and a molecular weight of 622.16 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide.

Molecular Properties

Compound Name	tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide
PubChem CID	145147854
Molecular Formula	C30H37ClFN3O6S
Molecular Weight	622.16 g/mol
Exact Mass	621.21
IUPAC Name	tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide
SMILES	CCCCCCCNC(=O)c1cc2c(cc1F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.O=C=O
InChI	InChI=1S/C29H37ClFN3O4S.CO2/c1-5-6-7-8-9-14-32-26(35)21-15-24-25(16-22(21)31)39-18-23(33-28(37)38-29(2,3)4)27(36)34(24)17-19-10-12-20(30)13-11-19;2-1-3/h10-13,15-16,23H,5-9,14,17-18H2,1-4H3,(H,32,35)(H,33,37);/t23-;/m0./s1
InChIKey	BOGPTLOUAUPSLZ-BQAIUKQQSA-N
XLogP	6.13
TPSA	121.88 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.16
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide (CID 145147854) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide is CCCCCCCNC(=O)c1cc2c(cc1F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.O=C=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide?

The InChIKey is BOGPTLOUAUPSLZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H37ClFN3O4S.CO2/c1-5-6-7-8-9-14-32-26(35)21-15-24-25(16-22(21)31)39-18-23(33-28(37)38-29(2,3)4)27(36)34(24)17-19-10-12-20(30)13-11-19;2-1-3/h10-13,15-16,23H,5-9,14,17-18H2,1-4H3,(H,32,35)(H,33,37);/t23-;/m0./s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide has a molecular weight of 622.16 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide is sourced from PubChem (CID 145147854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).