[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate

C37H54FN5O14 — CID 90387645

About [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate

[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 90387645) has the molecular formula C37H54FN5O14 and a molecular weight of 811.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
• PubChem CID: 90387645
• Molecular Formula: C37H54FN5O14
• Molecular Weight: 811.86 g/mol
• Exact Mass: 811.37
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
• SMILES: CC(C(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)[C@@H](N)[C@@H]1O)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C37H54FN5O14/c1-15(17-7-8-18(19(38)11-17)16-5-3-2-4-6-16)35(52)53-14-24-26(45)25(42)28(47)36(55-24)57-33-21(43-34(51)22(44)9-10-39)12-20(41)32(31(33)50)56-37-30(49)29(48)27(46)23(13-40)54-37/h2-8,11,15,20-33,36-37,44-50H,9-10,12-14,39-42H2,1H3,(H,43,51)/t15?,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33-,36+,37+/m0/s1
• InChIKey: ZQYPHFJJQGMEDP-QOYKGUSOSA-N
• XLogP: -4.26
• TPSA: 338.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.86
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 90387645) is [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)[C@H](O)[C@@H](N)[C@@H]1O)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?

The InChIKey is ZQYPHFJJQGMEDP-QOYKGUSOSA-N. The full InChI is InChI=1S/C37H54FN5O14/c1-15(17-7-8-18(19(38)11-17)16-5-3-2-4-6-16)35(52)53-14-24-26(45)25(42)28(47)36(55-24)57-33-21(43-34(51)22(44)9-10-39)12-20(41)32(31(33)50)56-37-30(49)29(48)27(46)23(13-40)54-37/h2-8,11,15,20-33,36-37,44-50H,9-10,12-14,39-42H2,1H3,(H,43,51)/t15?,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33-,36+,37+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?

[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 811.86 g/mol, XLogP of -4.26, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 90387645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).