(3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid

C38H48N6O8 — CID 176779946

About (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid

(3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid (PubChem CID 176779946) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
• PubChem CID: 176779946
• Molecular Formula: C38H48N6O8
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.35
• IUPAC Name: (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)OC(C)C)NC(=O)C1Cc3ccccc3N1)C(C)C)[C@@H]2C(=O)N[C@H](C#N)CC(=O)O
• InChI: InChI=1S/C38H48N6O8/c1-21(2)33(38(51)44-16-15-24-17-23(5)13-14-27(24)34(44)37(50)40-26(20-39)19-31(45)46)43-35(48)29(11-8-12-32(47)52-22(3)4)42-36(49)30-18-25-9-6-7-10-28(25)41-30/h6-7,9-10,13-14,17,21-22,26,29-30,33-34,41H,8,11-12,15-16,18-19H2,1-5H3,(H,40,50)(H,42,49)(H,43,48)(H,45,46)/t26-,29-,30?,33-,34-/m0/s1
• InChIKey: IZBUGESSYDWYMU-SHJKMKMLSA-N
• XLogP: 2.69
• TPSA: 207.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid (CID 176779946) is (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid is Cc1ccc2c(c1)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)OC(C)C)NC(=O)C1Cc3ccccc3N1)C(C)C)[C@@H]2C(=O)N[C@H](C#N)CC(=O)O.

What is the InChIKey of (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid?

The InChIKey is IZBUGESSYDWYMU-SHJKMKMLSA-N. The full InChI is InChI=1S/C38H48N6O8/c1-21(2)33(38(51)44-16-15-24-17-23(5)13-14-27(24)34(44)37(50)40-26(20-39)19-31(45)46)43-35(48)29(11-8-12-32(47)52-22(3)4)42-36(49)30-18-25-9-6-7-10-28(25)41-30/h6-7,9-10,13-14,17,21-22,26,29-30,33-34,41H,8,11-12,15-16,18-19H2,1-5H3,(H,40,50)(H,42,49)(H,43,48)(H,45,46)/t26-,29-,30?,33-,34-/m0/s1.

What are the key properties of (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid?

(3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid has a molecular weight of 716.84 g/mol, XLogP of 2.69, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 176779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).