(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H54N6O14 — CID 145375010

About (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 145375010) has the molecular formula C34H54N6O14 and a molecular weight of 770.83 g/mol. Its IUPAC name is (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 145375010
• Molecular Formula: C34H54N6O14
• Molecular Weight: 770.83 g/mol
• Exact Mass: 770.37
• IUPAC Name: (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(OC2OC(C(=O)O)[C@@H](O)C(O)[C@H]2O)c(NC(=O)CCNC(=O)[C@@H](N)CCCCNC(=O)C(C)(C)CO)c1
• InChI: InChI=1S/C34H54N6O14/c1-17(2)23(28(36)46)40(5)33(51)52-15-18-9-10-21(53-31-26(45)24(43)25(44)27(54-31)30(48)49)20(14-18)39-22(42)11-13-37-29(47)19(35)8-6-7-12-38-32(50)34(3,4)16-41/h9-10,14,17,19,23-27,31,41,43-45H,6-8,11-13,15-16,35H2,1-5H3,(H2,36,46)(H,37,47)(H,38,50)(H,39,42)(H,48,49)/t19-,23?,24?,25-,26+,27?,31?/m0/s1
• InChIKey: BDFUICLYUXGKHM-MBMHDSBASA-N
• XLogP: -1.89
• TPSA: 322.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.83
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 145375010) is (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(OC2OC(C(=O)O)[C@@H](O)C(O)[C@H]2O)c(NC(=O)CCNC(=O)[C@@H](N)CCCCNC(=O)C(C)(C)CO)c1.

What is the InChIKey of (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BDFUICLYUXGKHM-MBMHDSBASA-N. The full InChI is InChI=1S/C34H54N6O14/c1-17(2)23(28(36)46)40(5)33(51)52-15-18-9-10-21(53-31-26(45)24(43)25(44)27(54-31)30(48)49)20(14-18)39-22(42)11-13-37-29(47)19(35)8-6-7-12-38-32(50)34(3,4)16-41/h9-10,14,17,19,23-27,31,41,43-45H,6-8,11-13,15-16,35H2,1-5H3,(H2,36,46)(H,37,47)(H,38,50)(H,39,42)(H,48,49)/t19-,23?,24?,25-,26+,27?,31?/m0/s1.

What are the key properties of (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 770.83 g/mol, XLogP of -1.89, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145375010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).