(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C48H58N4O11S — CID 122648899

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 122648899) has the molecular formula C48H58N4O11S and a molecular weight of 899.08 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 122648899
• Molecular Formula: C48H58N4O11S
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.38
• IUPAC Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3ccc(Oc4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)ccc2C[C@H]1C(N)=O)C(C)(C)C
• InChI: InChI=1S/C48H58N4O11S/c1-30(50-5)46(56)51-44(48(2,3)4)47(57)52-29-33-26-38(12-8-32(33)27-40(52)45(49)55)62-25-23-60-21-19-58-18-20-59-22-24-61-36-13-15-37(16-14-36)63-42-39-17-11-35(54)28-41(39)64-43(42)31-6-9-34(53)10-7-31/h6-17,26,28,30,40,44,50,53-54H,18-25,27,29H2,1-5H3,(H2,49,55)(H,51,56)/t30-,40-,44+/m0/s1
• InChIKey: MCVZIZABVOEBDI-OPGCONGGSA-N
• XLogP: 6.16
• TPSA: 200.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 122648899) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3ccc(Oc4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)ccc2C[C@H]1C(N)=O)C(C)(C)C.

What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MCVZIZABVOEBDI-OPGCONGGSA-N. The full InChI is InChI=1S/C48H58N4O11S/c1-30(50-5)46(56)51-44(48(2,3)4)47(57)52-29-33-26-38(12-8-32(33)27-40(52)45(49)55)62-25-23-60-21-19-58-18-20-59-22-24-61-36-13-15-37(16-14-36)63-42-39-17-11-35(54)28-41(39)64-43(42)31-6-9-34(53)10-7-31/h6-17,26,28,30,40,44,50,53-54H,18-25,27,29H2,1-5H3,(H2,49,55)(H,51,56)/t30-,40-,44+/m0/s1.

What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 899.08 g/mol, XLogP of 6.16, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 122648899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).