acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide

C88H162N12O31 — CID 158783523

About acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide

acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide (PubChem CID 158783523) has the molecular formula C88H162N12O31 and a molecular weight of 1884.32 g/mol. Its IUPAC name is acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide.

Molecular Properties

• Compound Name: acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide
• PubChem CID: 158783523
• Molecular Formula: C88H162N12O31
• Molecular Weight: 1884.32 g/mol
• Exact Mass: 1883.15
• IUPAC Name: acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide
• SMILES: C.C=CC(=O)NCOC1(C)OCC2(CO1)COC(C)(OCNC(=O)C=C)OC2.C=CC(N)=O.CC(=O)O.CC(C)(C)C(CC(CC(C(N)=O)C(C)(C)C)C(=O)NCO)C(N)=O.CC1(OCNC(=O)C(CC(C(N)=O)C(C)(C)C)CC(C(N)=O)C(C)(C)C)OCC2(CO1)COC(C)(OCNC(=O)C(CC(C(N)=O)C(C)(C)C)CC(C(N)=O)C(C)(C)C)OC2.OCC(CO)(CO)CO
• InChI: InChI=1S/C43H78N6O12.C17H33N3O4.C17H26N2O8.C5H12O4.C3H5NO.C2H4O2.CH4/c1-37(2,3)27(31(44)50)15-25(16-28(32(45)51)38(4,5)6)35(54)48-23-60-41(13)56-19-43(20-57-41)21-58-42(14,59-22-43)61-24-49-36(55)26(17-29(33(46)52)39(7,8)9)18-30(34(47)53)40(10,11)12;1-16(2,3)11(13(18)22)7-10(15(24)20-9-21)8-12(14(19)23)17(4,5)6;1-5-13(20)18-11-26-15(3)22-7-17(8-23-15)9-24-16(4,25-10-17)27-12-19-14(21)6-2;6-1-5(2-7,3-8)4-9;1-2-3(4)5;1-2(3)4;/h25-30H,15-24H2,1-14H3,(H2,44,50)(H2,45,51)(H2,46,52)(H2,47,53)(H,48,54)(H,49,55);10-12,21H,7-9H2,1-6H3,(H2,18,22)(H2,19,23)(H,20,24);5-6H,1-2,7-12H2,3-4H3,(H,18,20)(H,19,21);6-9H,1-4H2;2H,1H2,(H2,4,5);1H3,(H,3,4);1H4
• InChIKey: YSADQMLVBVVFSH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 696.34 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.32
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide?

The IUPAC name of acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide (CID 158783523) is acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide.

What is the SMILES notation for acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide?

The canonical SMILES for acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide is C.C=CC(=O)NCOC1(C)OCC2(CO1)COC(C)(OCNC(=O)C=C)OC2.C=CC(N)=O.CC(=O)O.CC(C)(C)C(CC(CC(C(N)=O)C(C)(C)C)C(=O)NCO)C(N)=O.CC1(OCNC(=O)C(CC(C(N)=O)C(C)(C)C)CC(C(N)=O)C(C)(C)C)OCC2(CO1)COC(C)(OCNC(=O)C(CC(C(N)=O)C(C)(C)C)CC(C(N)=O)C(C)(C)C)OC2.OCC(CO)(CO)CO.

What is the InChIKey of acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide?

The InChIKey is YSADQMLVBVVFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N6O12.C17H33N3O4.C17H26N2O8.C5H12O4.C3H5NO.C2H4O2.CH4/c1-37(2,3)27(31(44)50)15-25(16-28(32(45)51)38(4,5)6)35(54)48-23-60-41(13)56-19-43(20-57-41)21-58-42(14,59-22-43)61-24-49-36(55)26(17-29(33(46)52)39(7,8)9)18-30(34(47)53)40(10,11)12;1-16(2,3)11(13(18)22)7-10(15(24)20-9-21)8-12(14(19)23)17(4,5)6;1-5-13(20)18-11-26-15(3)22-7-17(8-23-15)9-24-16(4,25-10-17)27-12-19-14(21)6-2;6-1-5(2-7,3-8)4-9;1-2-3(4)5;1-2(3)4;/h25-30H,15-24H2,1-14H3,(H2,44,50)(H2,45,51)(H2,46,52)(H2,47,53)(H,48,54)(H,49,55);10-12,21H,7-9H2,1-6H3,(H2,18,22)(H2,19,23)(H,20,24);5-6H,1-2,7-12H2,3-4H3,(H,18,20)(H,19,21);6-9H,1-4H2;2H,1H2,(H2,4,5);1H3,(H,3,4);1H4.

What are the key properties of acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide?

acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide has a molecular weight of 1884.32 g/mol, XLogP of 2.01, 41 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;4-N-[[3-[[[4-carbamoyl-2-(2-carbamoyl-3,3-dimethylbutyl)-5,5-dimethylhexanoyl]amino]methoxy]-3,9-dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]prop-2-enamide;4-N-(hydroxymethyl)-2,2,8,8-tetramethylnonane-2,4,6-tricarboxamide;methane;prop-2-enamide is sourced from PubChem (CID 158783523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).