(2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid

C25H28N4O5 — CID 56678289

About (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 56678289) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 56678289
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H28N4O5/c1-14(30)22(25(33)34)28-23(31)21-11-15-6-2-3-7-16(15)13-29(21)24(32)19(26)10-17-12-27-20-9-5-4-8-18(17)20/h2-9,12,14,19,21-22,27,30H,10-11,13,26H2,1H3,(H,28,31)(H,33,34)/t14-,19-,21-,22-/m0/s1
• InChIKey: GRKIIGSXOOZJQD-GLYDZZHWSA-N
• XLogP: 0.94
• TPSA: 148.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid (CID 56678289) is (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid is C[C@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is GRKIIGSXOOZJQD-GLYDZZHWSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-14(30)22(25(33)34)28-23(31)21-11-15-6-2-3-7-16(15)13-29(21)24(32)19(26)10-17-12-27-20-9-5-4-8-18(17)20/h2-9,12,14,19,21-22,27,30H,10-11,13,26H2,1H3,(H,28,31)(H,33,34)/t14-,19-,21-,22-/m0/s1.

What are the key properties of (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 464.52 g/mol, XLogP of 0.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 56678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).