methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

About methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 139840383) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID	139840383
Molecular Formula	C31H32N2O5S
Molecular Weight	544.67 g/mol
Exact Mass	544.20
IUPAC Name	methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILES	COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)SC(C)=O
InChI	InChI=1S/C31H32N2O5S/c1-21(34)39-28(18-23-13-7-4-8-14-23)29(35)32-26(17-22-11-5-3-6-12-22)30(36)33-20-25-16-10-9-15-24(25)19-27(33)31(37)38-2/h3-16,26-28H,17-20H2,1-2H3,(H,32,35)/t26-,27-,28-/m0/s1
InChIKey	TXBPUELPVFAAHS-KCHLEUMXSA-N
XLogP	3.73
TPSA	92.78 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 139840383) is methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)SC(C)=O.

What is the InChIKey of methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is TXBPUELPVFAAHS-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-21(34)39-28(18-23-13-7-4-8-14-23)29(35)32-26(17-22-11-5-3-6-12-22)30(36)33-20-25-16-10-9-15-24(25)19-27(33)31(37)38-2/h3-16,26-28H,17-20H2,1-2H3,(H,32,35)/t26-,27-,28-/m0/s1.

What are the key properties of methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 139840383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).