(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

C67H78N4O11 — CID 46223123

IUPAC(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
SMILESNC[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@@H](N)C[C@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C67H78N4O11/c68-37-55-61(74-40-48-26-12-3-13-27-48)64(77-43-51-32-18-6-19-33-51)65(78-44-52-34-20-7-21-35-52)67(79-55)82-59-54(70)36-53(69)58(63(59)76-42-50-30-16-5-17-31-50)81-66-62(75-41-49-28-14-4-15-29-49)57(71)60(73-39-47-24-10-2-11-25-47)56(80-66)45-72-38-46-22-8-1-9-23-46/h1-35,53-67H,36-45,68-71H2/t53-,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,64-,65+,66+,67+/m0/s1
InChIKeyDZRZBPUVBGZQQL-HBKVQUOOSA-N
MW1115.38 g/mol
LogP8.28
Rot. Bonds27

About (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

(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 (PubChem CID 46223123) has the molecular formula C67H78N4O11 and a molecular weight of 1115.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46223123
Molecular FormulaC67H78N4O11
Molecular Weight1115.38 g/mol
Exact Mass1114.57
IUPAC Name(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
SMILESNC[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@@H](N)C[C@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C67H78N4O11/c68-37-55-61(74-40-48-26-12-3-13-27-48)64(77-43-51-32-18-6-19-33-51)65(78-44-52-34-20-7-21-35-52)67(79-55)82-59-54(70)36-53(69)58(63(59)76-42-50-30-16-5-17-31-50)81-66-62(75-41-49-28-14-4-15-29-49)57(71)60(73-39-47-24-10-2-11-25-47)56(80-66)45-72-38-46-22-8-1-9-23-46/h1-35,53-67H,36-45,68-71H2/t53-,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,64-,65+,66+,67+/m0/s1
InChIKeyDZRZBPUVBGZQQL-HBKVQUOOSA-N
XLogP8.28
TPSA205.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.38
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(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
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@@H](N)C[C@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is DZRZBPUVBGZQQL-HBKVQUOOSA-N. The full InChI is InChI=1S/C67H78N4O11/c68-37-55-61(74-40-48-26-12-3-13-27-48)64(77-43-51-32-18-6-19-33-51)65(78-44-52-34-20-7-21-35-52)67(79-55)82-59-54(70)36-53(69)58(63(59)76-42-50-30-16-5-17-31-50)81-66-62(75-41-49-28-14-4-15-29-49)57(71)60(73-39-47-24-10-2-11-25-47)56(80-66)45-72-38-46-22-8-1-9-23-46/h1-35,53-67H,36-45,68-71H2/t53-,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,64-,65+,66+,67+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1115.38 g/mol, XLogP of 8.28, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46223123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).