methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate

C34H36N4O5S — CID 22854460

About methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate

methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate (PubChem CID 22854460) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate
• PubChem CID: 22854460
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3ccco3)CSc3ccccc32)cc1
• InChI: InChI=1S/C34H36N4O5S/c1-34(2,35-20-25-9-8-18-43-25)19-31(39)36-28-22-44-30-13-7-6-12-29(30)38(32(28)40)21-23-14-16-24(17-15-23)26-10-4-5-11-27(26)37-33(41)42-3/h4-18,28,35H,19-22H2,1-3H3,(H,36,39)(H,37,41)/t28-/m1/s1
• InChIKey: JBSZNSAPPYWBHH-MUUNZHRXSA-N
• XLogP: 6.21
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate?

The IUPAC name of methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate (CID 22854460) is methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate?

The canonical SMILES for methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate is COC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3ccco3)CSc3ccccc32)cc1.

What is the InChIKey of methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate?

The InChIKey is JBSZNSAPPYWBHH-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-34(2,35-20-25-9-8-18-43-25)19-31(39)36-28-22-44-30-13-7-6-12-29(30)38(32(28)40)21-23-14-16-24(17-15-23)26-10-4-5-11-27(26)37-33(41)42-3/h4-18,28,35H,19-22H2,1-3H3,(H,36,39)(H,37,41)/t28-/m1/s1.

What are the key properties of methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate?

methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate has a molecular weight of 612.75 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 22854460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).