[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate

C72H74Cl7N13O20 — CID 54590826

IUPAC[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COC(=O)Nc2ccc(Cl)cc2)[C@H](N)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C72H74Cl7N13O20/c73-33-1-15-40(16-2-33)86-66(93)100-32-51-58(105-64-53(85)60(111-71(98)91-45-25-11-38(78)12-26-45)57(50(31-81)102-64)109-69(96)89-43-21-7-36(76)8-22-43)62(112-72(99)92-46-27-13-39(79)14-28-46)65(103-51)106-61-54(47(82)29-48(83)55(61)107-67(94)87-41-17-3-34(74)4-18-41)104-63-52(84)59(110-70(97)90-44-23-9-37(77)10-24-44)56(49(30-80)101-63)108-68(95)88-42-19-5-35(75)6-20-42/h1-28,47-65H,29-32,80-85H2,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,97)(H,91,98)(H,92,99)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+/m0/s1
InChIKeyVMPZSDBDRRSCDM-KASCETRMSA-N
MW1689.63 g/mol
LogP11.47
Rot. Bonds23

About [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate

[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate (PubChem CID 54590826) has the molecular formula C72H74Cl7N13O20 and a molecular weight of 1689.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate
PubChem CID54590826
Molecular FormulaC72H74Cl7N13O20
Molecular Weight1689.63 g/mol
Exact Mass1685.30
IUPAC Name[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COC(=O)Nc2ccc(Cl)cc2)[C@H](N)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C72H74Cl7N13O20/c73-33-1-15-40(16-2-33)86-66(93)100-32-51-58(105-64-53(85)60(111-71(98)91-45-25-11-38(78)12-26-45)57(50(31-81)102-64)109-69(96)89-43-21-7-36(76)8-22-43)62(112-72(99)92-46-27-13-39(79)14-28-46)65(103-51)106-61-54(47(82)29-48(83)55(61)107-67(94)87-41-17-3-34(74)4-18-41)104-63-52(84)59(110-70(97)90-44-23-9-37(77)10-24-44)56(49(30-80)101-63)108-68(95)88-42-19-5-35(75)6-20-42/h1-28,47-65H,29-32,80-85H2,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,97)(H,91,98)(H,92,99)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+/m0/s1
InChIKeyVMPZSDBDRRSCDM-KASCETRMSA-N
XLogP11.47
TPSA479.81 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001689.63
LogP ≤ 511.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate?
The IUPAC name of [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate (CID 54590826) is [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate is NC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H](O[C@@H]3[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COC(=O)Nc2ccc(Cl)cc2)[C@H](N)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@@H]1OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate?
The InChIKey is VMPZSDBDRRSCDM-KASCETRMSA-N. The full InChI is InChI=1S/C72H74Cl7N13O20/c73-33-1-15-40(16-2-33)86-66(93)100-32-51-58(105-64-53(85)60(111-71(98)91-45-25-11-38(78)12-26-45)57(50(31-81)102-64)109-69(96)89-43-21-7-36(76)8-22-43)62(112-72(99)92-46-27-13-39(79)14-28-46)65(103-51)106-61-54(47(82)29-48(83)55(61)107-67(94)87-41-17-3-34(74)4-18-41)104-63-52(84)59(110-70(97)90-44-23-9-37(77)10-24-44)56(49(30-80)101-63)108-68(95)88-42-19-5-35(75)6-20-42/h1-28,47-65H,29-32,80-85H2,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,97)(H,91,98)(H,92,99)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate?
[(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate has a molecular weight of 1689.63 g/mol, XLogP of 11.47, 23 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-6-[(4-chlorophenyl)carbamoyloxy]cyclohexyl]oxyoxolan-2-yl]methyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 54590826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).