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

C32H39N5O5S — CID 22850204

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

3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (PubChem CID 22850204) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• PubChem CID: 22850204
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• SMILES: CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CSc3ccccc32)cc1
• InChI: InChI=1S/C32H39N5O5S/c1-32(2,34-17-23(39)19-38)16-29(40)35-26-20-43-28-11-7-6-10-27(28)37(30(26)41)18-21-12-14-22(15-13-21)24-8-4-5-9-25(24)36-31(42)33-3/h4-15,23,26,34,38-39H,16-20H2,1-3H3,(H,35,40)(H2,33,36,42)/t23-,26+/m0/s1
• InChIKey: MORMOJXNIVFVFY-JYFHCDHNSA-N
• XLogP: 3.34
• TPSA: 143.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (CID 22850204) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

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

The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CSc3ccccc32)cc1.

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

The InChIKey is MORMOJXNIVFVFY-JYFHCDHNSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-32(2,34-17-23(39)19-38)16-29(40)35-26-20-43-28-11-7-6-10-27(28)37(30(26)41)18-21-12-14-22(15-13-21)24-8-4-5-9-25(24)36-31(42)33-3/h4-15,23,26,34,38-39H,16-20H2,1-3H3,(H,35,40)(H2,33,36,42)/t23-,26+/m0/s1.

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

3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide has a molecular weight of 605.76 g/mol, XLogP of 3.34, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is sourced from PubChem (CID 22850204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).