N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide

C34H42N4O4S2 — CID 67743927

About N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide

N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide (PubChem CID 67743927) has the molecular formula C34H42N4O4S2 and a molecular weight of 634.87 g/mol. Its IUPAC name is N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide
• PubChem CID: 67743927
• Molecular Formula: C34H42N4O4S2
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.26
• IUPAC Name: N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide
• SMILES: CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(SC)cc3S[C@@H](NC(=O)CC(C)CNC[C@@H](C)O)C2=O)cc1
• InChI: InChI=1S/C34H42N4O4S2/c1-5-36-32(41)29-9-7-6-8-28(29)25-12-10-24(11-13-25)20-38-21-26-14-15-27(43-4)17-30(26)44-33(34(38)42)37-31(40)16-22(2)18-35-19-23(3)39/h6-15,17,22-23,33,35,39H,5,16,18-21H2,1-4H3,(H,36,41)(H,37,40)/t22?,23-,33-/m1/s1
• InChIKey: XRWNKZVPECAKIG-RNPAHZPZSA-N
• XLogP: 4.90
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide?

The IUPAC name of N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide (CID 67743927) is N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide.

What is the SMILES notation for N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide?

The canonical SMILES for N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide is CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccc(SC)cc3S[C@@H](NC(=O)CC(C)CNC[C@@H](C)O)C2=O)cc1.

What is the InChIKey of N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide?

The InChIKey is XRWNKZVPECAKIG-RNPAHZPZSA-N. The full InChI is InChI=1S/C34H42N4O4S2/c1-5-36-32(41)29-9-7-6-8-28(29)25-12-10-24(11-13-25)20-38-21-26-14-15-27(43-4)17-30(26)44-33(34(38)42)37-31(40)16-22(2)18-35-19-23(3)39/h6-15,17,22-23,33,35,39H,5,16,18-21H2,1-4H3,(H,36,41)(H,37,40)/t22?,23-,33-/m1/s1.

What are the key properties of N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide?

N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide has a molecular weight of 634.87 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[[(2R)-2-[[4-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-8-methylsulfanyl-3-oxo-5H-1,4-benzothiazepin-4-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 67743927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).