(2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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

C56H68N16O16S3+2 — CID 135384334

About (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 135384334) has the molecular formula C56H68N16O16S3+2 and a molecular weight of 1317.46 g/mol. Its IUPAC name is (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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: 135384334
• Molecular Formula: C56H68N16O16S3+2
• Molecular Weight: 1317.46 g/mol
• Exact Mass: 1316.42
• IUPAC Name: (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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: CC(CN)Nc1ccc(-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(-c6ccc(NC(C)CN)[n+](C)c6)cc5)C(=O)O)c5csc(N)n5)C4(C)C)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c[n+]1C
• InChI: InChI=1S/C56H66N16O16S3/c1-29(21-57)61-41-19-13-33(23-69(41)7)31-9-15-35(16-10-31)83-25-39(51(77)78)85-67-43(37-27-89-53(59)63-37)47(73)65-45-49(75)71(55(45,3)4)87-91(81,82)88-72-50(76)46(56(72,5)6)66-48(74)44(38-28-90-54(60)64-38)68-86-40(52(79)80)26-84-36-17-11-32(12-18-36)34-14-20-42(70(8)24-34)62-30(2)22-58/h9-20,23-24,27-30,39-40,45-46H,21-22,25-26,57-58H2,1-8H3,(H8,59,60,63,64,65,66,73,74,77,78,79,80)/p+2/b67-43-,68-44-/t29?,30?,39-,40-,45+,46+/m0/s1
• InChIKey: UQHZOFQVFUTCPE-MPKWAVLYSA-P
• XLogP: 0.79
• TPSA: 449.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.46
LogP ≤ 5	0.79
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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 135384334) is (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 CC(CN)Nc1ccc(-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(-c6ccc(NC(C)CN)[n+](C)c6)cc5)C(=O)O)c5csc(N)n5)C4(C)C)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c[n+]1C.

What is the InChIKey of (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 UQHZOFQVFUTCPE-MPKWAVLYSA-P. The full InChI is InChI=1S/C56H66N16O16S3/c1-29(21-57)61-41-19-13-33(23-69(41)7)31-9-15-35(16-10-31)83-25-39(51(77)78)85-67-43(37-27-89-53(59)63-37)47(73)65-45-49(75)71(55(45,3)4)87-91(81,82)88-72-50(76)46(56(72,5)6)66-48(74)44(38-28-90-54(60)64-38)68-86-40(52(79)80)26-84-36-17-11-32(12-18-36)34-14-20-42(70(8)24-34)62-30(2)22-58/h9-20,23-24,27-30,39-40,45-46H,21-22,25-26,57-58H2,1-8H3,(H8,59,60,63,64,65,66,73,74,77,78,79,80)/p+2/b67-43-,68-44-/t29?,30?,39-,40-,45+,46+/m0/s1.

What are the key properties of (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 1317.46 g/mol, XLogP of 0.79, 30 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-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 135384334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).