(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C27H29Cl2N7O6 — CID 90164745

About (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 90164745) has the molecular formula C27H29Cl2N7O6 and a molecular weight of 618.48 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 90164745
• Molecular Formula: C27H29Cl2N7O6
• Molecular Weight: 618.48 g/mol
• Exact Mass: 617.16
• IUPAC Name: (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: C=C/C=N\c1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(NC#N)N4CC[C@H](O)C4)C(=O)O)c3Cl)C2)o1
• InChI: InChI=1S/C27H29Cl2N7O6/c1-2-7-31-21-4-3-20(42-21)25(39)35-9-6-17-15(12-35)10-18(28)22(23(17)29)24(38)34-19(26(40)41)11-32-27(33-14-30)36-8-5-16(37)13-36/h2-4,7,10,16,19,27,32-33,37H,1,5-6,8-9,11-13H2,(H,34,38)(H,40,41)/b31-7-/t16-,19-,27?/m0/s1
• InChIKey: BFSAYIQNKTWHPV-ZLQCFPESSA-N
• XLogP: 1.87
• TPSA: 183.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 90164745) is (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is C=C/C=N\c1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(NC#N)N4CC[C@H](O)C4)C(=O)O)c3Cl)C2)o1.

What is the InChIKey of (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The InChIKey is BFSAYIQNKTWHPV-ZLQCFPESSA-N. The full InChI is InChI=1S/C27H29Cl2N7O6/c1-2-7-31-21-4-3-20(42-21)25(39)35-9-6-17-15(12-35)10-18(28)22(23(17)29)24(38)34-19(26(40)41)11-32-27(33-14-30)36-8-5-16(37)13-36/h2-4,7,10,16,19,27,32-33,37H,1,5-6,8-9,11-13H2,(H,34,38)(H,40,41)/b31-7-/t16-,19-,27?/m0/s1.

What are the key properties of (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 618.48 g/mol, XLogP of 1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-[5-[(Z)-prop-2-enylideneamino]furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90164745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).