(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C27H28Cl2N8O3 — CID 88571996

About (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 88571996) has the molecular formula C27H28Cl2N8O3 and a molecular weight of 583.48 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 88571996
• Molecular Formula: C27H28Cl2N8O3
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.17
• IUPAC Name: (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc3cn[nH]c3c1)C2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C27H28Cl2N8O3/c28-20-10-18-14-36(13-16-3-4-17-11-33-35-21(17)9-16)8-5-19(18)24(29)23(20)25(38)34-22(26(39)40)12-31-27(32-15-30)37-6-1-2-7-37/h3-4,9-11,22H,1-2,5-8,12-14H2,(H,31,32)(H,33,35)(H,34,38)(H,39,40)/t22-/m0/s1
• InChIKey: BORLICNOFZQAKC-QFIPXVFZSA-N
• XLogP: 3.13
• TPSA: 149.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 88571996) is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc3cn[nH]c3c1)C2)C(=O)O)N1CCCC1.

What is the InChIKey of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The InChIKey is BORLICNOFZQAKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28Cl2N8O3/c28-20-10-18-14-36(13-16-3-4-17-11-33-35-21(17)9-16)8-5-19(18)24(29)23(20)25(38)34-22(26(39)40)12-31-27(32-15-30)37-6-1-2-7-37/h3-4,9-11,22H,1-2,5-8,12-14H2,(H,31,32)(H,33,35)(H,34,38)(H,39,40)/t22-/m0/s1.

What are the key properties of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 583.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 88571996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).