2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H43N3O4 — CID 167637352

About 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167637352) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167637352
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C32H43N3O4/c1-7-20(2)29(36)34-28(32(3,4)5)31(38)35-19-23-17-24(39-6)16-15-22(23)18-27(35)30(37)33-26-14-10-12-21-11-8-9-13-25(21)26/h8-9,11,13,15-17,20,26-28H,7,10,12,14,18-19H2,1-6H3,(H,33,37)(H,34,36)/t20-,26?,27?,28-/m1/s1
• InChIKey: CIDOUPKGWAGROO-RUAXVTNFSA-N
• XLogP: 4.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167637352) is 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CIDOUPKGWAGROO-RUAXVTNFSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-7-20(2)29(36)34-28(32(3,4)5)31(38)35-19-23-17-24(39-6)16-15-22(23)18-27(35)30(37)33-26-14-10-12-21-11-8-9-13-25(21)26/h8-9,11,13,15-17,20,26-28H,7,10,12,14,18-19H2,1-6H3,(H,33,37)(H,34,36)/t20-,26?,27?,28-/m1/s1.

What are the key properties of 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 533.71 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167637352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).