(2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

C52H64Cl2N18O16S3+2 — CID 135384698

About (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 135384698) has the molecular formula C52H64Cl2N18O16S3+2 and a molecular weight of 1364.30 g/mol. Its IUPAC name is (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 135384698
• Molecular Formula: C52H64Cl2N18O16S3+2
• Molecular Weight: 1364.30 g/mol
• Exact Mass: 1362.33
• IUPAC Name: (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: Cn1c(N)c(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)ON4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](COc5ccc(-c6c[n+](CCCN)n(C)c6N)cc5)C(=O)O)c5nc(N)sc5Cl)C4(C)C)C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)c[n+]1CCCN
• InChI: InChI=1S/C52H62Cl2N18O16S3/c1-51(2)37(63-43(73)35(33-39(53)89-49(59)61-33)65-85-31(47(77)78)23-83-27-13-9-25(10-14-27)29-21-69(19-7-17-55)67(5)41(29)57)45(75)71(51)87-91(81,82)88-72-46(76)38(52(72,3)4)64-44(74)36(34-40(54)90-50(60)62-34)66-86-32(48(79)80)24-84-28-15-11-26(12-16-28)30-22-70(20-8-18-56)68(6)42(30)58/h9-16,21-22,31-32,37-38,57-58H,7-8,17-20,23-24,55-56H2,1-6H3,(H8,59,60,61,62,63,64,73,74,77,78,79,80)/p+2/b65-35-,66-36-/t31-,32-,37+,38+/m0/s1
• InChIKey: DRHUTWAGHRCXBM-BYICEVSESA-P
• XLogP: 0.04
• TPSA: 487.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.30
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (CID 135384698) is (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is Cn1c(N)c(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)ON4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](COc5ccc(-c6c[n+](CCCN)n(C)c6N)cc5)C(=O)O)c5nc(N)sc5Cl)C4(C)C)C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)c[n+]1CCCN.

What is the InChIKey of (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is DRHUTWAGHRCXBM-BYICEVSESA-P. The full InChI is InChI=1S/C52H62Cl2N18O16S3/c1-51(2)37(63-43(73)35(33-39(53)89-49(59)61-33)65-85-31(47(77)78)23-83-27-13-9-25(10-14-27)29-21-69(19-7-17-55)67(5)41(29)57)45(75)71(51)87-91(81,82)88-72-46(76)38(52(72,3)4)64-44(74)36(34-40(54)90-50(60)62-34)66-86-32(48(79)80)24-84-28-15-11-26(12-16-28)30-22-70(20-8-18-56)68(6)42(30)58/h9-16,21-22,31-32,37-38,57-58H,7-8,17-20,23-24,55-56H2,1-6H3,(H8,59,60,61,62,63,64,73,74,77,78,79,80)/p+2/b65-35-,66-36-/t31-,32-,37+,38+/m0/s1.

What are the key properties of (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 1364.30 g/mol, XLogP of 0.04, 30 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-5-chloro-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 135384698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).