3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride

C114H168ClN12O27P — CID 158207132

About 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride

3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride (PubChem CID 158207132) has the molecular formula C114H168ClN12O27P and a molecular weight of 2205.08 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride
• PubChem CID: 158207132
• Molecular Formula: C114H168ClN12O27P
• Molecular Weight: 2205.08 g/mol
• Exact Mass: 2203.16
• IUPAC Name: 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride
• SMILES: C=CC#N.CC(C)(C)OC(=O)CCC(=O)O.CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)NC(C(=O)NCC(=O)C(=O)N(C)C)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCOC(C)=O.CN(C)C(=O)C(=O)CCC(=O)OC(C)(C)C.CN(C)C(=O)C(=O)CN.CNC.Cl.[C-]#[N+]C(C(=O)CCC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H78N6O12.C28H28NO3P.C11H19NO4.C8H14O4.C5H10N2O2.C4H8O2.C3H3N.C2H7N.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-47(66)58(6)41(33-60)52(70)55-35(3)42(61)26-27-48(67)59(7)49-37-23-25-44(63)39(31-37)38-29-36(22-24-43(38)62)30-40(56-50(68)34(2)28-45(49)64)51(69)54-32-46(65)53(71)57(4)5;1-28(2,3)32-26(31)21-20-25(30)27(29-4)33(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-11(2,3)16-9(14)7-6-8(13)10(15)12(4)5;1-8(2,3)12-7(11)5-4-6(9)10;1-7(2)5(9)4(8)3-6;1-3-6-4(2)5;1-2-3-4;1-3-2;/h22-25,29,31,34-35,40-41,49,60,62-63H,8-21,26-28,30,32-33H2,1-7H3,(H,54,69)(H,55,70)(H,56,68);5-19H,20-21H2,1-3H3;6-7H2,1-5H3;4-5H2,1-3H3,(H,9,10);3,6H2,1-2H3;3H2,1-2H3;2H,1H2;3H,1-2H3;1H/t34-,35-,40?,41?,49+;;;;;;;;/m1......../s1
• InChIKey: RXSHYGIBDWZGKY-QDLSGAKZSA-N
• XLogP: 11.63
• TPSA: 560.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.08
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride?

The IUPAC name of 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride (CID 158207132) is 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride.

What is the SMILES notation for 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride?

The canonical SMILES for 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride is C=CC#N.CC(C)(C)OC(=O)CCC(=O)O.CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)NC(C(=O)NCC(=O)C(=O)N(C)C)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCOC(C)=O.CN(C)C(=O)C(=O)CCC(=O)OC(C)(C)C.CN(C)C(=O)C(=O)CN.CNC.Cl.[C-]#[N+]C(C(=O)CCC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride?

The InChIKey is RXSHYGIBDWZGKY-QDLSGAKZSA-N. The full InChI is InChI=1S/C53H78N6O12.C28H28NO3P.C11H19NO4.C8H14O4.C5H10N2O2.C4H8O2.C3H3N.C2H7N.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-47(66)58(6)41(33-60)52(70)55-35(3)42(61)26-27-48(67)59(7)49-37-23-25-44(63)39(31-37)38-29-36(22-24-43(38)62)30-40(56-50(68)34(2)28-45(49)64)51(69)54-32-46(65)53(71)57(4)5;1-28(2,3)32-26(31)21-20-25(30)27(29-4)33(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;1-11(2,3)16-9(14)7-6-8(13)10(15)12(4)5;1-8(2,3)12-7(11)5-4-6(9)10;1-7(2)5(9)4(8)3-6;1-3-6-4(2)5;1-2-3-4;1-3-2;/h22-25,29,31,34-35,40-41,49,60,62-63H,8-21,26-28,30,32-33H2,1-7H3,(H,54,69)(H,55,70)(H,56,68);5-19H,20-21H2,1-3H3;6-7H2,1-5H3;4-5H2,1-3H3,(H,9,10);3,6H2,1-2H3;3H2,1-2H3;2H,1H2;3H,1-2H3;1H/t34-,35-,40?,41?,49+;;;;;;;;/m1......../s1.

What are the key properties of 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride?

3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride has a molecular weight of 2205.08 g/mol, XLogP of 11.63, 44 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 158207132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).