tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C42H60N4O16 — CID 175984808

IUPACtert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC2COCC3(CCN(C(=O)OC(C)(C)C)C3)N2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C42H60N4O16/c1-22-14-29(15-23(2)34(22)59-27(6)50)37(52)43-18-32(58-26(5)49)35(60-28(7)51)36-33(44-24(3)47)31(57-25(4)48)17-42(61-36,38(53)55-11)16-30-19-56-21-41(45-30)12-13-46(20-41)39(54)62-40(8,9)10/h14-15,30-33,35-36,45H,12-13,16-21H2,1-11H3,(H,43,52)(H,44,47)/t30?,31-,32+,33+,35+,36+,41?,42+/m0/s1
InChIKeyDBKNXZCREMWXML-KUMPTTKKSA-N
MW876.95 g/mol
LogP1.72
Rot. Bonds13

About tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 175984808) has the molecular formula C42H60N4O16 and a molecular weight of 876.95 g/mol. Its IUPAC name is tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID175984808
Molecular FormulaC42H60N4O16
Molecular Weight876.95 g/mol
Exact Mass876.40
IUPAC Nametert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC2COCC3(CCN(C(=O)OC(C)(C)C)C3)N2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C42H60N4O16/c1-22-14-29(15-23(2)34(22)59-27(6)50)37(52)43-18-32(58-26(5)49)35(60-28(7)51)36-33(44-24(3)47)31(57-25(4)48)17-42(61-36,38(53)55-11)16-30-19-56-21-41(45-30)12-13-46(20-41)39(54)62-40(8,9)10/h14-15,30-33,35-36,45H,12-13,16-21H2,1-11H3,(H,43,52)(H,44,47)/t30?,31-,32+,33+,35+,36+,41?,42+/m0/s1
InChIKeyDBKNXZCREMWXML-KUMPTTKKSA-N
XLogP1.72
TPSA249.73 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.95
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 175984808) is tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is COC(=O)[C@@]1(CC2COCC3(CCN(C(=O)OC(C)(C)C)C3)N2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1.
What is the InChIKey of tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is DBKNXZCREMWXML-KUMPTTKKSA-N. The full InChI is InChI=1S/C42H60N4O16/c1-22-14-29(15-23(2)34(22)59-27(6)50)37(52)43-18-32(58-26(5)49)35(60-28(7)51)36-33(44-24(3)47)31(57-25(4)48)17-42(61-36,38(53)55-11)16-30-19-56-21-41(45-30)12-13-46(20-41)39(54)62-40(8,9)10/h14-15,30-33,35-36,45H,12-13,16-21H2,1-11H3,(H,43,52)(H,44,47)/t30?,31-,32+,33+,35+,36+,41?,42+/m0/s1.
What are the key properties of tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 876.95 g/mol, XLogP of 1.72, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 175984808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).