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

C32H39N5O5S — CID 22877372

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

N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22877372) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 22877372
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
• SMILES: CC(C)(CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O)NC[C@H](O)CO
• InChI: InChI=1S/C32H39N5O5S/c1-32(2,35-17-24(39)19-38)15-29(40)36-26-20-43-28-10-6-5-9-27(28)37(30(26)41)18-21-11-13-22(14-12-21)25-8-4-3-7-23(25)16-34-31(33)42/h3-14,24,26,35,38-39H,15-20H2,1-2H3,(H,36,40)(H3,33,34,42)/t24-,26+/m0/s1
• InChIKey: FWSMKWAMBXHBJB-AZGAKELHSA-N
• XLogP: 2.76
• TPSA: 157.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide (CID 22877372) is N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O)NC[C@H](O)CO.

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

The InChIKey is FWSMKWAMBXHBJB-AZGAKELHSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-32(2,35-17-24(39)19-38)15-29(40)36-26-20-43-28-10-6-5-9-27(28)37(30(26)41)18-21-11-13-22(14-12-21)25-8-4-3-7-23(25)16-34-31(33)42/h3-14,24,26,35,38-39H,15-20H2,1-2H3,(H,36,40)(H3,33,34,42)/t24-,26+/m0/s1.

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

N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 605.76 g/mol, XLogP of 2.76, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22877372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).