2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide

C31H37N5O4S — CID 54544509

About 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide

2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide (PubChem CID 54544509) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide
• PubChem CID: 54544509
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)NCC(C)(C)N)CSc3cc(OC)ccc32)cc1
• InChI: InChI=1S/C31H37N5O4S/c1-5-33-28(37)24-9-7-6-8-23(24)21-12-10-20(11-13-21)17-36-26-15-14-22(40-4)16-27(26)41-18-25(29(36)38)35-30(39)34-19-31(2,3)32/h6-16,25H,5,17-19,32H2,1-4H3,(H,33,37)(H2,34,35,39)/t25-/m1/s1
• InChIKey: ZFOXOKYPMUCJQB-RUZDIDTESA-N
• XLogP: 4.16
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide?

The IUPAC name of 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide (CID 54544509) is 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide.

What is the SMILES notation for 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide?

The canonical SMILES for 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)NCC(C)(C)N)CSc3cc(OC)ccc32)cc1.

What is the InChIKey of 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide?

The InChIKey is ZFOXOKYPMUCJQB-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-5-33-28(37)24-9-7-6-8-23(24)21-12-10-20(11-13-21)17-36-26-15-14-22(40-4)16-27(26)41-18-25(29(36)38)35-30(39)34-19-31(2,3)32/h6-16,25H,5,17-19,32H2,1-4H3,(H,33,37)(H2,34,35,39)/t25-/m1/s1.

What are the key properties of 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide?

2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide has a molecular weight of 575.74 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-[(2-amino-2-methylpropyl)carbamoylamino]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 54544509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).