(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H37N3O3 — CID 118293654

About (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 118293654) has the molecular formula C36H37N3O3 and a molecular weight of 559.71 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 118293654
• Molecular Formula: C36H37N3O3
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.28
• IUPAC Name: (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C36H37N3O3/c37-32(21-25-17-19-30(20-18-25)42-24-26-9-2-1-3-10-26)36(41)39-23-29-13-5-4-12-28(29)22-34(39)35(40)38-33-16-8-14-27-11-6-7-15-31(27)33/h1-7,9-13,15,17-20,32-34H,8,14,16,21-24,37H2,(H,38,40)/t32-,33+,34-/m0/s1
• InChIKey: BKFIWKQPDLTYEI-GMTSZFNJSA-N
• XLogP: 5.28
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 118293654) is (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BKFIWKQPDLTYEI-GMTSZFNJSA-N. The full InChI is InChI=1S/C36H37N3O3/c37-32(21-25-17-19-30(20-18-25)42-24-26-9-2-1-3-10-26)36(41)39-23-29-13-5-4-12-28(29)22-34(39)35(40)38-33-16-8-14-27-11-6-7-15-31(27)33/h1-7,9-13,15,17-20,32-34H,8,14,16,21-24,37H2,(H,38,40)/t32-,33+,34-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 118293654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).