3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide

C33H35N5O3S — CID 20641411

About 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide (PubChem CID 20641411) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide
• PubChem CID: 20641411
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CSc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
• InChI: InChI=1S/C33H35N5O3S/c1-33(2,35)17-29(39)37-27-20-42-30-26-10-6-3-7-22(26)15-16-28(30)38(31(27)40)19-21-11-13-23(14-12-21)25-9-5-4-8-24(25)18-36-32(34)41/h3-16,27H,17-20,35H2,1-2H3,(H,37,39)(H3,34,36,41)/t27-/m1/s1
• InChIKey: KRWVLUNZQRJETH-HHHXNRCGSA-N
• XLogP: 4.93
• TPSA: 130.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide (CID 20641411) is 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CSc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.

What is the InChIKey of 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide?

The InChIKey is KRWVLUNZQRJETH-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-33(2,35)17-29(39)37-27-20-42-30-26-10-6-3-7-22(26)15-16-28(30)38(31(27)40)19-21-11-13-23(14-12-21)25-9-5-4-8-24(25)18-36-32(34)41/h3-16,27H,17-20,35H2,1-2H3,(H,37,39)(H3,34,36,41)/t27-/m1/s1.

What are the key properties of 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide?

3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide has a molecular weight of 581.74 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 20641411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).