1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea

C32H40N6O4S — CID 54176649

About 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea

1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea (PubChem CID 54176649) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea
• PubChem CID: 54176649
• Molecular Formula: C32H40N6O4S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.28
• IUPAC Name: 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea
• SMILES: CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)NCC(C)(C)NC[C@@H](C)O)CSc3ccccc32)cc1
• InChI: InChI=1S/C32H40N6O4S/c1-21(39)17-35-32(2,3)20-34-31(42)37-26-19-43-28-12-8-7-11-27(28)38(29(26)40)18-22-13-15-23(16-14-22)24-9-5-6-10-25(24)36-30(41)33-4/h5-16,21,26,35,39H,17-20H2,1-4H3,(H2,33,36,41)(H2,34,37,42)/t21-,26-/m1/s1
• InChIKey: OYVYSJOQCDPTSW-QFQXNSOFSA-N
• XLogP: 4.16
• TPSA: 134.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea?

The IUPAC name of 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea (CID 54176649) is 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea.

What is the SMILES notation for 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea?

The canonical SMILES for 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)NCC(C)(C)NC[C@@H](C)O)CSc3ccccc32)cc1.

What is the InChIKey of 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea?

The InChIKey is OYVYSJOQCDPTSW-QFQXNSOFSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-21(39)17-35-32(2,3)20-34-31(42)37-26-19-43-28-12-8-7-11-27(28)38(29(26)40)18-22-13-15-23(16-14-22)24-9-5-6-10-25(24)36-30(41)33-4/h5-16,21,26,35,39H,17-20H2,1-4H3,(H2,33,36,41)(H2,34,37,42)/t21-,26-/m1/s1.

What are the key properties of 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea?

1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea has a molecular weight of 604.78 g/mol, XLogP of 4.16, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea is sourced from PubChem (CID 54176649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).