(2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

C54H64N16O16S3+2 — CID 135383656

About (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 135383656) has the molecular formula C54H64N16O16S3+2 and a molecular weight of 1289.40 g/mol. Its IUPAC name is (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 135383656
• Molecular Formula: C54H64N16O16S3+2
• Molecular Weight: 1289.40 g/mol
• Exact Mass: 1288.38
• IUPAC Name: (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[n+]1ccc(-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(-c6cc[n+](C)c(NCCN)c6)cc5)C(=O)O)c5csc(N)n5)C4(C)C)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cc1NCCN
• InChI: InChI=1S/C54H62N16O16S3/c1-53(2)43(63-45(71)41(35-27-87-51(57)61-35)65-83-37(49(75)76)25-81-33-11-7-29(8-12-33)31-15-21-67(5)39(23-31)59-19-17-55)47(73)69(53)85-89(79,80)86-70-48(74)44(54(70,3)4)64-46(72)42(36-28-88-52(58)62-36)66-84-38(50(77)78)26-82-34-13-9-30(10-14-34)32-16-22-68(6)40(24-32)60-20-18-56/h7-16,21-24,27-28,37-38,43-44H,17-20,25-26,55-56H2,1-6H3,(H8,57,58,61,62,63,64,71,72,75,76,77,78)/p+2/b65-41-,66-42-/t37-,38-,43+,44+/m0/s1
• InChIKey: AAKLNFSRKZWOOD-VTBZYXMJSA-P
• XLogP: 0.01
• TPSA: 449.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.40
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (CID 135383656) is (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is C[n+]1ccc(-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(-c6cc[n+](C)c(NCCN)c6)cc5)C(=O)O)c5csc(N)n5)C4(C)C)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cc1NCCN.

What is the InChIKey of (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is AAKLNFSRKZWOOD-VTBZYXMJSA-P. The full InChI is InChI=1S/C54H62N16O16S3/c1-53(2)43(63-45(71)41(35-27-87-51(57)61-35)65-83-37(49(75)76)25-81-33-11-7-29(8-12-33)31-15-21-67(5)39(23-31)59-19-17-55)47(73)69(53)85-89(79,80)86-70-48(74)44(54(70,3)4)64-46(72)42(36-28-88-52(58)62-36)66-84-38(50(77)78)26-82-34-13-9-30(10-14-34)32-16-22-68(6)40(24-32)60-20-18-56/h7-16,21-24,27-28,37-38,43-44H,17-20,25-26,55-56H2,1-6H3,(H8,57,58,61,62,63,64,71,72,75,76,77,78)/p+2/b65-41-,66-42-/t37-,38-,43+,44+/m0/s1.

What are the key properties of (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 1289.40 g/mol, XLogP of 0.01, 30 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyridin-1-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-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-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 135383656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).