[(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)-2-methylpropanoate

C38H56FN5O14 — CID 90399502

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)-2-methylpropanoate

[(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)-2-methylpropanoate (PubChem CID 90399502) has the molecular formula C38H56FN5O14 and a molecular weight of 825.88 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)-2-methylpropanoate.

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)-2-methylpropanoate
• PubChem CID: 90399502
• Molecular Formula: C38H56FN5O14
• Molecular Weight: 825.88 g/mol
• Exact Mass: 825.38
• 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)-2-methylpropanoate
• SMILES: CC(C)(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(O)[C@@H](N)[C@@H]1O)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C38H56FN5O14/c1-38(2,17-8-9-18(19(39)12-17)16-6-4-3-5-7-16)37(53)54-15-24-26(46)25(43)28(48)35(56-24)58-33-21(44-34(52)22(45)10-11-40)13-20(42)32(31(33)51)57-36-30(50)29(49)27(47)23(14-41)55-36/h3-9,12,20-33,35-36,45-51H,10-11,13-15,40-43H2,1-2H3,(H,44,52)/t20-,21+,22-,23+,24+,25-,26+,27+,28?,29-,30+,31-,32+,33-,35+,36+/m0/s1
• InChIKey: HCHKKLCZAISLHF-OMDYMPHESA-N
• XLogP: -4.09
• TPSA: 338.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.88
LogP ≤ 5	-4.09
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)-2-methylpropanoate?

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)-2-methylpropanoate (CID 90399502) 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)-2-methylpropanoate.

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)-2-methylpropanoate?

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)-2-methylpropanoate is CC(C)(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(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)-2-methylpropanoate?

The InChIKey is HCHKKLCZAISLHF-OMDYMPHESA-N. The full InChI is InChI=1S/C38H56FN5O14/c1-38(2,17-8-9-18(19(39)12-17)16-6-4-3-5-7-16)37(53)54-15-24-26(46)25(43)28(48)35(56-24)58-33-21(44-34(52)22(45)10-11-40)13-20(42)32(31(33)51)57-36-30(50)29(49)27(47)23(14-41)55-36/h3-9,12,20-33,35-36,45-51H,10-11,13-15,40-43H2,1-2H3,(H,44,52)/t20-,21+,22-,23+,24+,25-,26+,27+,28?,29-,30+,31-,32+,33-,35+,36+/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)-2-methylpropanoate?

[(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)-2-methylpropanoate has a molecular weight of 825.88 g/mol, XLogP of -4.09, 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)-2-methylpropanoate is sourced from PubChem (CID 90399502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).