(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid

C81H86Cl8F3N5O14 — CID 46887620

IUPAC(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid
SMILESNCC[C@H](OCc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H]1O[C@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](N)[C@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C79H85Cl8N5O12.C2HF3O2/c80-55-17-1-47(2-18-55)38-94-46-69-73(97-41-50-7-23-58(83)24-8-50)70(91)76(100-44-53-13-29-61(86)30-14-53)79(103-69)104-72-65(92-78(93)66(33-34-88)95-39-48-3-19-56(81)20-4-48)36-64(90)63(71(72)96-40-49-5-21-57(82)22-6-49)35-67-74(98-42-51-9-25-59(84)26-10-51)77(101-45-54-15-31-62(87)32-16-54)75(68(37-89)102-67)99-43-52-11-27-60(85)28-12-52;3-2(4,5)1(6)7/h1-32,63-77,79H,33-46,88-91H2,(H,92,93);(H,6,7)/t63-,64+,65-,66+,67-,68-,69-,70+,71+,72+,73-,74+,75-,76-,77-,79-;/m1./s1
InChIKeyRPSVXNAMZLDDRR-HNRBKVFYSA-N
MW1694.22 g/mol
LogP15.90
Rot. Bonds34

About (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 46887620) has the molecular formula C81H86Cl8F3N5O14 and a molecular weight of 1694.22 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid
PubChem CID46887620
Molecular FormulaC81H86Cl8F3N5O14
Molecular Weight1694.22 g/mol
Exact Mass1689.36
IUPAC Name(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid
SMILESNCC[C@H](OCc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H]1O[C@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](N)[C@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C79H85Cl8N5O12.C2HF3O2/c80-55-17-1-47(2-18-55)38-94-46-69-73(97-41-50-7-23-58(83)24-8-50)70(91)76(100-44-53-13-29-61(86)30-14-53)79(103-69)104-72-65(92-78(93)66(33-34-88)95-39-48-3-19-56(81)20-4-48)36-64(90)63(71(72)96-40-49-5-21-57(82)22-6-49)35-67-74(98-42-51-9-25-59(84)26-10-51)77(101-45-54-15-31-62(87)32-16-54)75(68(37-89)102-67)99-43-52-11-27-60(85)28-12-52;3-2(4,5)1(6)7/h1-32,63-77,79H,33-46,88-91H2,(H,92,93);(H,6,7)/t63-,64+,65-,66+,67-,68-,69-,70+,71+,72+,73-,74+,75-,76-,77-,79-;/m1./s1
InChIKeyRPSVXNAMZLDDRR-HNRBKVFYSA-N
XLogP15.90
TPSA272.01 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.22
LogP ≤ 515.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1R,3S,4R,5R,6S)-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-5-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)methoxy]oxan-2-yl]oxy-3-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-2-yl]oxy-6-[(4-chlorophenyl)methoxy]cyclohexane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 54591466
[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylcarbamoyloxy)oxan-2-yl]methyl]-6-[[(2S)-4-amino-2-(phenylcarbamoyloxy)butanoyl]amino]-2-(phenylcarbamoyloxy)cyclohexyl]oxy-5-(phenylcarbamoyloxy)-6-(phenylcarbamoyloxymethyl)oxan-3-yl] 2-phenylacetate;2,2,2-trifluoroacetic acid
CID 46887603
(1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxycyclohexane-1,3-diamine
CID 46223123
(2R,3R,4R,5S,6R)-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxyoxan-3-amine
CID 101090690
tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
CID 156903269
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride
CID 11457289
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4-diol
CID 101340205
N-[3-[(2R,5R,6S)-5-[(2S,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 88581613
2,2,2-trichloro-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 147610051
2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 140553904
[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 166975135

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid (CID 46887620) is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid is NCC[C@H](OCc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H]1O[C@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](N)[C@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RPSVXNAMZLDDRR-HNRBKVFYSA-N. The full InChI is InChI=1S/C79H85Cl8N5O12.C2HF3O2/c80-55-17-1-47(2-18-55)38-94-46-69-73(97-41-50-7-23-58(83)24-8-50)70(91)76(100-44-53-13-29-61(86)30-14-53)79(103-69)104-72-65(92-78(93)66(33-34-88)95-39-48-3-19-56(81)20-4-48)36-64(90)63(71(72)96-40-49-5-21-57(82)22-6-49)35-67-74(98-42-51-9-25-59(84)26-10-51)77(101-45-54-15-31-62(87)32-16-54)75(68(37-89)102-67)99-43-52-11-27-60(85)28-12-52;3-2(4,5)1(6)7/h1-32,63-77,79H,33-46,88-91H2,(H,92,93);(H,6,7)/t63-,64+,65-,66+,67-,68-,69-,70+,71+,72+,73-,74+,75-,76-,77-,79-;/m1./s1.
What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid?
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1694.22 g/mol, XLogP of 15.90, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxy-4-[[(2R,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]-3-[(4-chlorophenyl)methoxy]cyclohexyl]-2-[(4-chlorophenyl)methoxy]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46887620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).