methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate

C46H61N5O14 — CID 177248747

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(c2cc(C4CC4)ccn2)C3)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/C46H61N5O14/c1-26-19-35(20-27(2)40(26)63-31(6)55)43(57)48-23-37(62-30(5)54)41(64-32(7)56)42-39(49-28(3)52)36(61-29(4)53)22-46(65-42,44(58)59-8)13-16-51-17-18-60-25-45(51)12-15-50(24-45)38-21-34(11-14-47-38)33-9-10-33/h11,14,19-21,33,36-37,39,41-42H,9-10,12-13,15-18,22-25H2,1-8H3,(H,48,57)(H,49,52)/t36-,37+,39+,41+,42+,45-,46+/m0/s1
InChIKeyCSIXMBRUYZMSML-VZNBAWFBSA-N
MW908.01 g/mol
LogP2.60
Rot. Bonds16

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate (PubChem CID 177248747) has the molecular formula C46H61N5O14 and a molecular weight of 908.01 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate
PubChem CID177248747
Molecular FormulaC46H61N5O14
Molecular Weight908.01 g/mol
Exact Mass907.42
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(c2cc(C4CC4)ccn2)C3)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/C46H61N5O14/c1-26-19-35(20-27(2)40(26)63-31(6)55)43(57)48-23-37(62-30(5)54)41(64-32(7)56)42-39(49-28(3)52)36(61-29(4)53)22-46(65-42,44(58)59-8)13-16-51-17-18-60-25-45(51)12-15-50(24-45)38-21-34(11-14-47-38)33-9-10-33/h11,14,19-21,33,36-37,39,41-42H,9-10,12-13,15-18,22-25H2,1-8H3,(H,48,57)(H,49,52)/t36-,37+,39+,41+,42+,45-,46+/m0/s1
InChIKeyCSIXMBRUYZMSML-VZNBAWFBSA-N
XLogP2.60
TPSA227.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.01
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate (CID 177248747) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate is COC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(c2cc(C4CC4)ccn2)C3)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 methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate?
The InChIKey is CSIXMBRUYZMSML-VZNBAWFBSA-N. The full InChI is InChI=1S/C46H61N5O14/c1-26-19-35(20-27(2)40(26)63-31(6)55)43(57)48-23-37(62-30(5)54)41(64-32(7)56)42-39(49-28(3)52)36(61-29(4)53)22-46(65-42,44(58)59-8)13-16-51-17-18-60-25-45(51)12-15-50(24-45)38-21-34(11-14-47-38)33-9-10-33/h11,14,19-21,33,36-37,39,41-42H,9-10,12-13,15-18,22-25H2,1-8H3,(H,48,57)(H,49,52)/t36-,37+,39+,41+,42+,45-,46+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate has a molecular weight of 908.01 g/mol, XLogP of 2.60, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate is sourced from PubChem (CID 177248747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).