3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane

C80H143N5O18 — CID 159589906

About 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane

3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane (PubChem CID 159589906) has the molecular formula C80H143N5O18 and a molecular weight of 1463.04 g/mol. Its IUPAC name is 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane.

Molecular Properties

• Compound Name: 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane
• PubChem CID: 159589906
• Molecular Formula: C80H143N5O18
• Molecular Weight: 1463.04 g/mol
• Exact Mass: 1462.04
• IUPAC Name: 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane
• SMILES: C.CC(C)(CN)C(N)=O.CCCCCCC.COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)CCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.O=C=O
• InChI: InChI=1S/C36H62N2O8.C30H49NO7.C7H16.C5H12N2O.CO2.CH4/c1-23(2)26(19-25-13-14-31(44-11)32(20-25)45-18-12-17-43-10)21-28(38-34(42)46-35(5,6)7)30(40)22-27(24(3)4)29(39)15-16-36(8,9)33(37)41;1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26;1-3-5-7-6-4-2;1-5(2,3-6)4(7)8;2-1-3;/h13-14,20,23-24,26-28,30,40H,12,15-19,21-22H2,1-11H3,(H2,37,41)(H,38,42);11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33);3-7H2,1-2H3;3,6H2,1-2H3,(H2,7,8);;1H4/t26-,27-,28-,30-;22-,23-,24-,26-;;;;/m00..../s1
• InChIKey: MKCKFAXAUPPJHJ-ORNLECNLSA-N
• XLogP: 14.37
• TPSA: 341.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.04
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane?

The IUPAC name of 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane (CID 159589906) is 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane.

What is the SMILES notation for 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane?

The canonical SMILES for 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane is C.CC(C)(CN)C(N)=O.CCCCCCC.COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)CCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.O=C=O.

What is the InChIKey of 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane?

The InChIKey is MKCKFAXAUPPJHJ-ORNLECNLSA-N. The full InChI is InChI=1S/C36H62N2O8.C30H49NO7.C7H16.C5H12N2O.CO2.CH4/c1-23(2)26(19-25-13-14-31(44-11)32(20-25)45-18-12-17-43-10)21-28(38-34(42)46-35(5,6)7)30(40)22-27(24(3)4)29(39)15-16-36(8,9)33(37)41;1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26;1-3-5-7-6-4-2;1-5(2,3-6)4(7)8;2-1-3;/h13-14,20,23-24,26-28,30,40H,12,15-19,21-22H2,1-11H3,(H2,37,41)(H,38,42);11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33);3-7H2,1-2H3;3,6H2,1-2H3,(H2,7,8);;1H4/t26-,27-,28-,30-;22-,23-,24-,26-;;;;/m00..../s1.

What are the key properties of 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane?

3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane has a molecular weight of 1463.04 g/mol, XLogP of 14.37, 41 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane is sourced from PubChem (CID 159589906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).