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

C36H45N7O7 — CID 169167723

About (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid (PubChem CID 169167723) has the molecular formula C36H45N7O7 and a molecular weight of 687.80 g/mol. Its IUPAC name is (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
• PubChem CID: 169167723
• Molecular Formula: C36H45N7O7
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.34
• IUPAC Name: (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
• SMILES: CNC(=O)CCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(=O)O)C(C)C
• InChI: InChI=1S/C36H45N7O7/c1-20(2)31(36(50)43-15-14-22-16-21(3)12-13-25(22)32(43)35(49)39-24(19-37)18-30(45)46)42-33(47)27(10-7-11-29(44)38-4)41-34(48)28-17-23-8-5-6-9-26(23)40-28/h5-6,8-9,12-13,16,20,24,27-28,31-32,40H,7,10-11,14-15,17-18H2,1-4H3,(H,38,44)(H,39,49)(H,41,48)(H,42,47)(H,45,46)/t24-,27-,28?,31-,32-/m0/s1
• InChIKey: SWTDOCGWNBMPST-OCFWYNPGSA-N
• XLogP: 1.48
• TPSA: 209.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid (CID 169167723) is (3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid is CNC(=O)CCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(=O)O)C(C)C.

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

The InChIKey is SWTDOCGWNBMPST-OCFWYNPGSA-N. The full InChI is InChI=1S/C36H45N7O7/c1-20(2)31(36(50)43-15-14-22-16-21(3)12-13-25(22)32(43)35(49)39-24(19-37)18-30(45)46)42-33(47)27(10-7-11-29(44)38-4)41-34(48)28-17-23-8-5-6-9-26(23)40-28/h5-6,8-9,12-13,16,20,24,27-28,31-32,40H,7,10-11,14-15,17-18H2,1-4H3,(H,38,44)(H,39,49)(H,41,48)(H,42,47)(H,45,46)/t24-,27-,28?,31-,32-/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-(methylamino)-6-oxohexanoyl]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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid has a molecular weight of 687.80 g/mol, XLogP of 1.48, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 169167723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).