[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

C60H91N6O14S+ — CID 158116567

About [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (PubChem CID 158116567) has the molecular formula C60H91N6O14S+ and a molecular weight of 1152.48 g/mol. Its IUPAC name is [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• PubChem CID: 158116567
• Molecular Formula: C60H91N6O14S+
• Molecular Weight: 1152.48 g/mol
• Exact Mass: 1151.63
• IUPAC Name: [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C
• InChI: InChI=1S/C60H90N6O14S/c1-12-36(6)51(48(78-11)31-50(71)65-25-16-19-44(65)42(33-67)37(7)45(68)29-40(57-62-24-26-81-57)27-38-17-14-13-15-18-38)64(8)58(75)41(34(2)3)30-46(69)52(35(4)5)66(9,10)32-39-20-21-47(43(28-39)63-49(70)22-23-61)79-60-55(74)53(72)54(73)56(80-60)59(76)77/h13-15,17-18,20-21,24,26,28,34-37,40-42,44,48,51-56,60,67,72-74H,12,16,19,22-23,25,27,29-33,61H2,1-11H3,(H-,63,70,76,77)/p+1/t36-,37+,40+,41-,42+,44-,48+,51-,52-,53-,54-,55+,56-,60+/m0/s1
• InChIKey: PDBATYWZJDWKTH-DVWXMGODSA-O
• XLogP: 5.03
• TPSA: 288.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The IUPAC name of [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (CID 158116567) is [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

What is the SMILES notation for [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The canonical SMILES for [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C.

What is the InChIKey of [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The InChIKey is PDBATYWZJDWKTH-DVWXMGODSA-O. The full InChI is InChI=1S/C60H90N6O14S/c1-12-36(6)51(48(78-11)31-50(71)65-25-16-19-44(65)42(33-67)37(7)45(68)29-40(57-62-24-26-81-57)27-38-17-14-13-15-18-38)64(8)58(75)41(34(2)3)30-46(69)52(35(4)5)66(9,10)32-39-20-21-47(43(28-39)63-49(70)22-23-61)79-60-55(74)53(72)54(73)56(80-60)59(76)77/h13-15,17-18,20-21,24,26,28,34-37,40-42,44,48,51-56,60,67,72-74H,12,16,19,22-23,25,27,29-33,61H2,1-11H3,(H-,63,70,76,77)/p+1/t36-,37+,40+,41-,42+,44-,48+,51-,52-,53-,54-,55+,56-,60+/m0/s1.

What are the key properties of [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium has a molecular weight of 1152.48 g/mol, XLogP of 5.03, 31 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is sourced from PubChem (CID 158116567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).