(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C31H34N2O5 — CID 146505405

About (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505405) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505405
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](NC1CCCC1)c1ccccc1)C2
• InChI: InChI=1S/C31H34N2O5/c1-37-27-17-16-23-19-33(30(34)28(22-12-6-3-7-13-22)32-24-14-8-9-15-24)26(31(35)36)18-25(23)29(27)38-20-21-10-4-2-5-11-21/h2-7,10-13,16-17,24,26,28,32H,8-9,14-15,18-20H2,1H3,(H,35,36)/t26-,28+/m0/s1
• InChIKey: KTDOITPBAYTFGE-XTEPFMGCSA-N
• XLogP: 4.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505405) is (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](NC1CCCC1)c1ccccc1)C2.

What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is KTDOITPBAYTFGE-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-37-27-17-16-23-19-33(30(34)28(22-12-6-3-7-13-22)32-24-14-8-9-15-24)26(31(35)36)18-25(23)29(27)38-20-21-10-4-2-5-11-21/h2-7,10-13,16-17,24,26,28,32H,8-9,14-15,18-20H2,1H3,(H,35,36)/t26-,28+/m0/s1.

What are the key properties of (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).