[3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 45107730

About [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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

[3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 45107730) has the molecular formula C72H74Cl7N13O20 and a molecular weight of 1689.63 g/mol. Its IUPAC name is [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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: [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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: 45107730
• Molecular Formula: C72H74Cl7N13O20
• Molecular Weight: 1689.63 g/mol
• Exact Mass: 1685.30
• IUPAC Name: [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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
• SMILES: NCC1OC(OC2C(N)CC(N)C(OC(=O)Nc3ccc(Cl)cc3)C2OC2OC(COC(=O)Nc3ccc(Cl)cc3)C(OC3OC(CN)C(OC(=O)Nc4ccc(Cl)cc4)C(OC(=O)Nc4ccc(Cl)cc4)C3N)C2OC(=O)Nc2ccc(Cl)cc2)C(N)C(OC(=O)Nc2ccc(Cl)cc2)C1OC(=O)Nc1ccc(Cl)cc1
• InChI: 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)
• InChIKey: VMPZSDBDRRSCDM-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 479.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1689.63
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 45107730) is [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 NCC1OC(OC2C(N)CC(N)C(OC(=O)Nc3ccc(Cl)cc3)C2OC2OC(COC(=O)Nc3ccc(Cl)cc3)C(OC3OC(CN)C(OC(=O)Nc4ccc(Cl)cc4)C(OC(=O)Nc4ccc(Cl)cc4)C3N)C2OC(=O)Nc2ccc(Cl)cc2)C(N)C(OC(=O)Nc2ccc(Cl)cc2)C1OC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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-UHFFFAOYSA-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).

What are the key properties of [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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?

[3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 [3-[3-amino-6-(aminomethyl)-4,5-bis[(4-chlorophenyl)carbamoyloxy]oxan-2-yl]oxy-4-[(4-chlorophenyl)carbamoyloxy]-5-[3,5-diamino-2-[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 45107730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).