benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine

C196H334N18O51 — CID 158574521

About benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine

benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine (PubChem CID 158574521) has the molecular formula C196H334N18O51 and a molecular weight of 3758.90 g/mol. Its IUPAC name is benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine.

Molecular Properties

• Compound Name: benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine
• PubChem CID: 158574521
• Molecular Formula: C196H334N18O51
• Molecular Weight: 3758.90 g/mol
• Exact Mass: 3756.41
• IUPAC Name: benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine
• SMILES: CC(C)(C)C#N.CC(C)(C)OC(=O)CC(CO)C(=O)O.CC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCN)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCN)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)NCCCC(=O)O)N(CCCC(=O)O)C(=O)CCCNC(=O)C(C(C)C)N(CCCC(=O)N(CCCC(=O)O)C(C(=O)NCCCC(=O)O)C(C)C)C(=O)CCCC(=O)N(CCCC(=O)O)C(C(=O)NCCCC(=O)O)C(C)C.CC(C)C=O.CC(C)C=O.CC(C)N.N#CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C57H96N8O20.2C30H47NO6.2C21H40N2O5.C12H14N2O2.C9H16O5.C5H9N.2C4H8O.C3H9N/c1-36(2)50(54(82)58-28-10-20-42(68)64(34-16-26-48(78)79)52(38(5)6)56(84)60-30-12-23-45(72)73)62(32-14-21-43(69)65(35-17-27-49(80)81)53(39(7)8)57(85)61-31-13-24-46(74)75)40(66)18-9-19-41(67)63(33-15-25-47(76)77)51(37(3)4)55(83)59-29-11-22-44(70)71;2*1-21(2)28(26(34)18-14-9-8-13-17-25(33)23-15-11-10-12-16-23)31(22(3)4)29(36)24(20-32)19-27(35)37-30(5,6)7;2*1-14(2)19(17(25)10-8-9-11-22)23(15(3)4)20(27)16(13-24)12-18(26)28-21(5,6)7;13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;1-9(2,3)14-7(11)4-6(5-10)8(12)13;1-5(2,3)4-6;2*1-4(2)3-5;1-3(2)4/h36-39,50-53H,9-35H2,1-8H3,(H,58,82)(H,59,83)(H,60,84)(H,61,85)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81);2*10-12,15-16,21-22,24,28,32H,8-9,13-14,17-20H2,1-7H3;2*14-16,19,24H,8-13,22H2,1-7H3;1-3,6-7H,4-5,9-10H2,(H,14,15);6,10H,4-5H2,1-3H3,(H,12,13);1-3H3;2*3-4H,1-2H3;3H,4H2,1-2H3
• InChIKey: HSMOEMLLPCCKGW-UHFFFAOYSA-N
• XLogP: 24.34
• TPSA: 1073.16 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 49
• Rotatable Bonds: 115
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3758.90
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine?

The IUPAC name of benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine (CID 158574521) is benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine.

What is the SMILES notation for benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine?

The canonical SMILES for benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine is CC(C)(C)C#N.CC(C)(C)OC(=O)CC(CO)C(=O)O.CC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCCCC(=O)c1ccccc1)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCN)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)CCCCN)N(C(=O)C(CO)CC(=O)OC(C)(C)C)C(C)C.CC(C)C(C(=O)NCCCC(=O)O)N(CCCC(=O)O)C(=O)CCCNC(=O)C(C(C)C)N(CCCC(=O)N(CCCC(=O)O)C(C(=O)NCCCC(=O)O)C(C)C)C(=O)CCCC(=O)N(CCCC(=O)O)C(C(=O)NCCCC(=O)O)C(C)C.CC(C)C=O.CC(C)C=O.CC(C)N.N#CCCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine?

The InChIKey is HSMOEMLLPCCKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H96N8O20.2C30H47NO6.2C21H40N2O5.C12H14N2O2.C9H16O5.C5H9N.2C4H8O.C3H9N/c1-36(2)50(54(82)58-28-10-20-42(68)64(34-16-26-48(78)79)52(38(5)6)56(84)60-30-12-23-45(72)73)62(32-14-21-43(69)65(35-17-27-49(80)81)53(39(7)8)57(85)61-31-13-24-46(74)75)40(66)18-9-19-41(67)63(33-15-25-47(76)77)51(37(3)4)55(83)59-29-11-22-44(70)71;2*1-21(2)28(26(34)18-14-9-8-13-17-25(33)23-15-11-10-12-16-23)31(22(3)4)29(36)24(20-32)19-27(35)37-30(5,6)7;2*1-14(2)19(17(25)10-8-9-11-22)23(15(3)4)20(27)16(13-24)12-18(26)28-21(5,6)7;13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;1-9(2,3)14-7(11)4-6(5-10)8(12)13;1-5(2,3)4-6;2*1-4(2)3-5;1-3(2)4/h36-39,50-53H,9-35H2,1-8H3,(H,58,82)(H,59,83)(H,60,84)(H,61,85)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81);2*10-12,15-16,21-22,24,28,32H,8-9,13-14,17-20H2,1-7H3;2*14-16,19,24H,8-13,22H2,1-7H3;1-3,6-7H,4-5,9-10H2,(H,14,15);6,10H,4-5H2,1-3H3,(H,12,13);1-3H3;2*3-4H,1-2H3;3H,4H2,1-2H3.

What are the key properties of benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine?

benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine has a molecular weight of 3758.90 g/mol, XLogP of 24.34, 115 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(3-cyanopropyl)carbamate;bis(tert-butyl 4-[(8-amino-2-methyl-4-oxooctan-3-yl)-propan-2-ylamino]-3-(hydroxymethyl)-4-oxobutanoate);bis(tert-butyl 3-(hydroxymethyl)-4-[(2-methyl-4,11-dioxo-11-phenylundecan-3-yl)-propan-2-ylamino]-4-oxobutanoate);4-[[2-[3-carboxypropyl-[5-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-[1-[[4-[3-carboxypropyl-[1-(3-carboxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoic acid;2,2-dimethylpropanenitrile;2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;bis(2-methylpropanal);propan-2-amine is sourced from PubChem (CID 158574521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).