(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide

C32H40F6N6O10 — CID 88909143

IUPAC(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H40F6N6O10/c1-2-18(39)27(49)43-22-20(11-45)52-13-19(42-29(50)40-16-7-3-5-14(9-16)31(33,34)35)26(22)54-28-23(25(48)24(47)21(12-46)53-28)44-30(51)41-17-8-4-6-15(10-17)32(36,37)38/h3-10,18-26,28,45-48H,2,11-13,39H2,1H3,(H,43,49)(H2,40,42,50)(H2,41,44,51)/t18-,19?,20?,21?,22-,23?,24+,25+,26+,28-/m0/s1
InChIKeyBGMXBJGYJZFNEO-AOSYTYDZSA-N
MW782.69 g/mol
LogP0.84
Rot. Bonds11

About (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide

(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide (PubChem CID 88909143) has the molecular formula C32H40F6N6O10 and a molecular weight of 782.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
PubChem CID88909143
Molecular FormulaC32H40F6N6O10
Molecular Weight782.69 g/mol
Exact Mass782.27
IUPAC Name(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H40F6N6O10/c1-2-18(39)27(49)43-22-20(11-45)52-13-19(42-29(50)40-16-7-3-5-14(9-16)31(33,34)35)26(22)54-28-23(25(48)24(47)21(12-46)53-28)44-30(51)41-17-8-4-6-15(10-17)32(36,37)38/h3-10,18-26,28,45-48H,2,11-13,39H2,1H3,(H,43,49)(H2,40,42,50)(H2,41,44,51)/t18-,19?,20?,21?,22-,23?,24+,25+,26+,28-/m0/s1
InChIKeyBGMXBJGYJZFNEO-AOSYTYDZSA-N
XLogP0.84
TPSA245.99 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.69
LogP ≤ 50.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide with MolForge

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Related Compounds

1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91130418
N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide
CID 88909811
1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159389162
2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 10463509
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314644
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide
CID 88979139
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 74419404
N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124727827
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide (CID 88909143) is (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1C(CO)OCC(NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide?
The InChIKey is BGMXBJGYJZFNEO-AOSYTYDZSA-N. The full InChI is InChI=1S/C32H40F6N6O10/c1-2-18(39)27(49)43-22-20(11-45)52-13-19(42-29(50)40-16-7-3-5-14(9-16)31(33,34)35)26(22)54-28-23(25(48)24(47)21(12-46)53-28)44-30(51)41-17-8-4-6-15(10-17)32(36,37)38/h3-10,18-26,28,45-48H,2,11-13,39H2,1H3,(H,43,49)(H2,40,42,50)(H2,41,44,51)/t18-,19?,20?,21?,22-,23?,24+,25+,26+,28-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide?
(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide has a molecular weight of 782.69 g/mol, XLogP of 0.84, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide is sourced from PubChem (CID 88909143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).