tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate

C27H50N4O12 — CID 140529248

About tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate

tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate (PubChem CID 140529248) has the molecular formula C27H50N4O12 and a molecular weight of 622.71 g/mol. Its IUPAC name is tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate
• PubChem CID: 140529248
• Molecular Formula: C27H50N4O12
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.34
• IUPAC Name: tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1[C@@H](O[C@@H]2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O)[C@H]2O)OC(CN)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H50N4O12/c1-25(2,3)41-22(36)29-12-10-13(30-23(37)42-26(4,5)6)20(19(35)16(12)32)40-21-15(31-24(38)43-27(7,8)9)18(34)17(33)14(11-28)39-21/h12-21,32-35H,10-11,28H2,1-9H3,(H,29,36)(H,30,37)(H,31,38)/t12-,13?,14?,15?,16?,17-,18-,19-,20-,21-/m1/s1
• InChIKey: AFBPCZGMTUJBNY-GICAHWPKSA-N
• XLogP: -0.42
• TPSA: 240.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate (CID 140529248) is tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate is CC(C)(C)OC(=O)NC1[C@@H](O[C@@H]2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O)[C@H]2O)OC(CN)[C@@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate?

The InChIKey is AFBPCZGMTUJBNY-GICAHWPKSA-N. The full InChI is InChI=1S/C27H50N4O12/c1-25(2,3)41-22(36)29-12-10-13(30-23(37)42-26(4,5)6)20(19(35)16(12)32)40-21-15(31-24(38)43-27(7,8)9)18(34)17(33)14(11-28)39-21/h12-21,32-35H,10-11,28H2,1-9H3,(H,29,36)(H,30,37)(H,31,38)/t12-,13?,14?,15?,16?,17-,18-,19-,20-,21-/m1/s1.

What are the key properties of tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate?

tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate has a molecular weight of 622.71 g/mol, XLogP of -0.42, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate is sourced from PubChem (CID 140529248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).