(2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

C27H36N8O10S2 — CID 172950301

About (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

(2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (PubChem CID 172950301) has the molecular formula C27H36N8O10S2 and a molecular weight of 696.76 g/mol. Its IUPAC name is (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• PubChem CID: 172950301
• Molecular Formula: C27H36N8O10S2
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.20
• IUPAC Name: (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C27H36N8O10S2/c1-27(2)18(23(37)35(27)45-47(40,41)42)11-20(36)22(19-14-46-26(30)32-19)33-44-21(24(38)39)13-43-17-5-4-16-12-34(9-6-15(16)10-17)25(29)31-8-3-7-28/h4-5,10,14,18,21H,3,6-9,11-13,28H2,1-2H3,(H2,29,31)(H2,30,32)(H,38,39)(H,40,41,42)/b33-22-/t18-,21+/m1/s1
• InChIKey: NJTIDHGULCFSDB-FEXQJPIWSA-N
• XLogP: -0.07
• TPSA: 275.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (CID 172950301) is (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CCN(/C(N)=N/CCCN)C3)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The InChIKey is NJTIDHGULCFSDB-FEXQJPIWSA-N. The full InChI is InChI=1S/C27H36N8O10S2/c1-27(2)18(23(37)35(27)45-47(40,41)42)11-20(36)22(19-14-46-26(30)32-19)33-44-21(24(38)39)13-43-17-5-4-16-12-34(9-6-15(16)10-17)25(29)31-8-3-7-28/h4-5,10,14,18,21H,3,6-9,11-13,28H2,1-2H3,(H2,29,31)(H2,30,32)(H,38,39)(H,40,41,42)/b33-22-/t18-,21+/m1/s1.

What are the key properties of (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

(2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid has a molecular weight of 696.76 g/mol, XLogP of -0.07, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is sourced from PubChem (CID 172950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).