3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide

C31H39N5O5S — CID 22870077

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide (PubChem CID 22870077) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide
• PubChem CID: 22870077
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide
• SMILES: CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3sccc32)cc1
• InChI: InChI=1S/C31H39N5O5S/c1-31(2,33-17-22(38)19-37)16-28(39)34-25-12-13-27-26(14-15-42-27)36(29(25)40)18-20-8-10-21(11-9-20)23-6-4-5-7-24(23)35-30(41)32-3/h4-11,14-15,22,25,33,37-38H,12-13,16-19H2,1-3H3,(H,34,39)(H2,32,35,41)/t22-,25+/m0/s1
• InChIKey: ZRRTYHABNCNYNZ-WIOPSUGQSA-N
• XLogP: 3.24
• TPSA: 143.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	3.24
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-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide?

The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide (CID 22870077) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide.

What is the SMILES notation for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide?

The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3sccc32)cc1.

What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide?

The InChIKey is ZRRTYHABNCNYNZ-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-31(2,33-17-22(38)19-37)16-28(39)34-25-12-13-27-26(14-15-42-27)36(29(25)40)18-20-8-10-21(11-9-20)23-6-4-5-7-24(23)35-30(41)32-3/h4-11,14-15,22,25,33,37-38H,12-13,16-19H2,1-3H3,(H,34,39)(H2,32,35,41)/t22-,25+/m0/s1.

What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide?

3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide has a molecular weight of 593.75 g/mol, XLogP of 3.24, 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-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide is sourced from PubChem (CID 22870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).