2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C89H110N20O16 — CID 160633773

About 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 160633773) has the molecular formula C89H110N20O16 and a molecular weight of 1715.98 g/mol. Its IUPAC name is 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 160633773
• Molecular Formula: C89H110N20O16
• Molecular Weight: 1715.98 g/mol
• Exact Mass: 1714.84
• IUPAC Name: 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: Cc1cccnc1NCCCCC(=O)NNC(=O)N1CCc2ccccc2C1CC(=O)O.Cc1ccnc(NCCC(=O)NNC(=O)N2CCc3ccccc3C2CC(=O)O)c1.Cc1ccnc(NCCCCC(=O)NNC(=O)N2CCc3ccccc3C2CC(=O)O)c1.O=C(O)CC1c2ccccc2CCN1C(=O)NNC(=O)CCCCNc1ccccn1
• InChI: InChI=1S/2C23H29N5O4.C22H27N5O4.C21H25N5O4/c1-16-7-6-13-25-22(16)24-12-5-4-10-20(29)26-27-23(32)28-14-11-17-8-2-3-9-18(17)19(28)15-21(30)31;1-16-9-12-25-20(14-16)24-11-5-4-8-21(29)26-27-23(32)28-13-10-17-6-2-3-7-18(17)19(28)15-22(30)31;28-20(10-4-6-13-24-19-9-3-5-12-23-19)25-26-22(31)27-14-11-16-7-1-2-8-17(16)18(27)15-21(29)30;1-14-6-9-22-18(12-14)23-10-7-19(27)24-25-21(30)26-11-8-15-4-2-3-5-16(15)17(26)13-20(28)29/h2-3,6-9,13,19H,4-5,10-12,14-15H2,1H3,(H,24,25)(H,26,29)(H,27,32)(H,30,31);2-3,6-7,9,12,14,19H,4-5,8,10-11,13,15H2,1H3,(H,24,25)(H,26,29)(H,27,32)(H,30,31);1-3,5,7-9,12,18H,4,6,10-11,13-15H2,(H,23,24)(H,25,28)(H,26,31)(H,29,30);2-6,9,12,17H,7-8,10-11,13H2,1H3,(H,22,23)(H,24,27)(H,25,30)(H,28,29)
• InChIKey: RIGMIOFMVRNQDK-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 494.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.98
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 160633773) is 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is Cc1cccnc1NCCCCC(=O)NNC(=O)N1CCc2ccccc2C1CC(=O)O.Cc1ccnc(NCCC(=O)NNC(=O)N2CCc3ccccc3C2CC(=O)O)c1.Cc1ccnc(NCCCCC(=O)NNC(=O)N2CCc3ccccc3C2CC(=O)O)c1.O=C(O)CC1c2ccccc2CCN1C(=O)NNC(=O)CCCCNc1ccccn1.

What is the InChIKey of 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is RIGMIOFMVRNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29N5O4.C22H27N5O4.C21H25N5O4/c1-16-7-6-13-25-22(16)24-12-5-4-10-20(29)26-27-23(32)28-14-11-17-8-2-3-9-18(17)19(28)15-21(30)31;1-16-9-12-25-20(14-16)24-11-5-4-8-21(29)26-27-23(32)28-13-10-17-6-2-3-7-18(17)19(28)15-22(30)31;28-20(10-4-6-13-24-19-9-3-5-12-23-19)25-26-22(31)27-14-11-16-7-1-2-8-17(16)18(27)15-21(29)30;1-14-6-9-22-18(12-14)23-10-7-19(27)24-25-21(30)26-11-8-15-4-2-3-5-16(15)17(26)13-20(28)29/h2-3,6-9,13,19H,4-5,10-12,14-15H2,1H3,(H,24,25)(H,26,29)(H,27,32)(H,30,31);2-3,6-7,9,12,14,19H,4-5,8,10-11,13,15H2,1H3,(H,24,25)(H,26,29)(H,27,32)(H,30,31);1-3,5,7-9,12,18H,4,6,10-11,13-15H2,(H,23,24)(H,25,28)(H,26,31)(H,29,30);2-6,9,12,17H,7-8,10-11,13H2,1H3,(H,22,23)(H,24,27)(H,25,30)(H,28,29).

What are the key properties of 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 1715.98 g/mol, XLogP of 10.06, 30 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 160633773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).