[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium

C56H88N7O16+ — CID 118949844

About [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium

[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium (PubChem CID 118949844) has the molecular formula C56H88N7O16+ and a molecular weight of 1115.35 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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
• PubChem CID: 118949844
• Molecular Formula: C56H88N7O16+
• Molecular Weight: 1115.35 g/mol
• Exact Mass: 1114.63
• IUPAC Name: [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(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/C56H87N7O16/c1-13-32(6)44(40(76-11)28-42(65)62-25-17-20-38(62)49(77-12)33(7)51(69)59-37(54(72)73)26-34-18-15-14-16-19-34)61(8)53(71)43(30(2)3)60-52(70)45(31(4)5)63(9,10)29-35-21-22-39(36(27-35)58-41(64)23-24-57)78-56-48(68)46(66)47(67)50(79-56)55(74)75/h14-16,18-19,21-22,27,30-33,37-38,40,43-50,56,66-68H,13,17,20,23-26,28-29,57H2,1-12H3,(H4-,58,59,60,64,69,70,72,73,74,75)/p+1/t32-,33+,37-,38?,40+,43?,44-,45?,46-,47-,48+,49+,50-,56+/m0/s1
• InChIKey: QHVCNALYDQRXQV-HCHDIOBTSA-O
• XLogP: 1.72
• TPSA: 326.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.35
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium (CID 118949844) is [3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

The InChIKey is QHVCNALYDQRXQV-HCHDIOBTSA-O. The full InChI is InChI=1S/C56H87N7O16/c1-13-32(6)44(40(76-11)28-42(65)62-25-17-20-38(62)49(77-12)33(7)51(69)59-37(54(72)73)26-34-18-15-14-16-19-34)61(8)53(71)43(30(2)3)60-52(70)45(31(4)5)63(9,10)29-35-21-22-39(36(27-35)58-41(64)23-24-57)78-56-48(68)46(66)47(67)50(79-56)55(74)75/h14-16,18-19,21-22,27,30-33,37-38,40,43-50,56,66-68H,13,17,20,23-26,28-29,57H2,1-12H3,(H4-,58,59,60,64,69,70,72,73,74,75)/p+1/t32-,33+,37-,38?,40+,43?,44-,45?,46-,47-,48+,49+,50-,56+/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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

[3-(3-aminopropanoylamino)-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium has a molecular weight of 1115.35 g/mol, XLogP of 1.72, 29 rotatable bonds, 9 hydrogen bond donors, and 15 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-[1-[[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium is sourced from PubChem (CID 118949844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).