(3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C38H41N5O5 — CID 73354621

About (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 73354621) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 73354621
• Molecular Formula: C38H41N5O5
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.31
• IUPAC Name: (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C38H41N5O5/c1-24(27-16-18-30(44)19-17-27)34(39)38(48)43-23-29-15-9-8-14-28(29)22-33(43)37(47)42-32(21-26-12-6-3-7-13-26)36(46)41-31(35(40)45)20-25-10-4-2-5-11-25/h2-19,24,31-34,44H,20-23,39H2,1H3,(H2,40,45)(H,41,46)(H,42,47)/t24-,31-,32-,33-,34+/m0/s1
• InChIKey: OWGXIRLGXGMAHA-YWNCIPKLSA-N
• XLogP: 2.72
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 73354621) is (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is OWGXIRLGXGMAHA-YWNCIPKLSA-N. The full InChI is InChI=1S/C38H41N5O5/c1-24(27-16-18-30(44)19-17-27)34(39)38(48)43-23-29-15-9-8-14-28(29)22-33(43)37(47)42-32(21-26-12-6-3-7-13-26)36(46)41-31(35(40)45)20-25-10-4-2-5-11-25/h2-19,24,31-34,44H,20-23,39H2,1H3,(H2,40,45)(H,41,46)(H,42,47)/t24-,31-,32-,33-,34+/m0/s1.

What are the key properties of (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 647.78 g/mol, XLogP of 2.72, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 73354621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).