2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide

C29H33N5O4S — CID 22877331

About 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide

2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide (PubChem CID 22877331) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
• PubChem CID: 22877331
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
• SMILES: COc1ccc2c(c1)SC[C@@H](NC(=O)C(C)(C)N)C(=O)N2Cc1ccc(-c2ccccc2CNC(N)=O)cc1
• InChI: InChI=1S/C29H33N5O4S/c1-29(2,31)27(36)33-23-17-39-25-14-21(38-3)12-13-24(25)34(26(23)35)16-18-8-10-19(11-9-18)22-7-5-4-6-20(22)15-32-28(30)37/h4-14,23H,15-17,31H2,1-3H3,(H,33,36)(H3,30,32,37)/t23-/m1/s1
• InChIKey: PPZRFZLPXDGGFM-HSZRJFAPSA-N
• XLogP: 3.39
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide (CID 22877331) is 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide is COc1ccc2c(c1)SC[C@@H](NC(=O)C(C)(C)N)C(=O)N2Cc1ccc(-c2ccccc2CNC(N)=O)cc1.

What is the InChIKey of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?

The InChIKey is PPZRFZLPXDGGFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-29(2,31)27(36)33-23-17-39-25-14-21(38-3)12-13-24(25)34(26(23)35)16-18-8-10-19(11-9-18)22-7-5-4-6-20(22)15-32-28(30)37/h4-14,23H,15-17,31H2,1-3H3,(H,33,36)(H3,30,32,37)/t23-/m1/s1.

What are the key properties of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?

2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide has a molecular weight of 547.68 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 22877331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).