6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate

C56H91N9O16 — CID 160966247

About 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate

6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate (PubChem CID 160966247) has the molecular formula C56H91N9O16 and a molecular weight of 1146.39 g/mol. Its IUPAC name is 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate.

Molecular Properties

• Compound Name: 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate
• PubChem CID: 160966247
• Molecular Formula: C56H91N9O16
• Molecular Weight: 1146.39 g/mol
• Exact Mass: 1145.66
• IUPAC Name: 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate
• SMILES: CCC(CCCCN)C(=O)NC.CCC(CCCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NCC(O)CO)C(=O)NC.NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NCC(O)CO
• InChI: InChI=1S/C28H44N4O8.C19H27N3O7.C9H20N2O/c1-3-21(27(38)29-2)11-7-8-16-30-25(36)14-12-23(24(35)13-15-26(37)31-17-22(34)18-33)32-28(39)40-19-20-9-5-4-6-10-20;20-17(26)8-6-15(16(25)7-9-18(27)21-10-14(24)11-23)22-19(28)29-12-13-4-2-1-3-5-13;1-3-8(9(12)11-2)6-4-5-7-10/h4-6,9-10,21-23,33-34H,3,7-8,11-19H2,1-2H3,(H,29,38)(H,30,36)(H,31,37)(H,32,39);1-5,14-15,23-24H,6-12H2,(H2,20,26)(H,21,27)(H,22,28);8H,3-7,10H2,1-2H3,(H,11,12)/t21?,22?,23-;14?,15-;/m00./s1
• InChIKey: SXQXIFSOMQNKLM-MYPDBJALSA-N
• XLogP: 1.19
• TPSA: 406.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.39
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The IUPAC name of 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate (CID 160966247) is 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate.

What is the SMILES notation for 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The canonical SMILES for 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate is CCC(CCCCN)C(=O)NC.CCC(CCCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NCC(O)CO)C(=O)NC.NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NCC(O)CO.

What is the InChIKey of 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The InChIKey is SXQXIFSOMQNKLM-MYPDBJALSA-N. The full InChI is InChI=1S/C28H44N4O8.C19H27N3O7.C9H20N2O/c1-3-21(27(38)29-2)11-7-8-16-30-25(36)14-12-23(24(35)13-15-26(37)31-17-22(34)18-33)32-28(39)40-19-20-9-5-4-6-10-20;20-17(26)8-6-15(16(25)7-9-18(27)21-10-14(24)11-23)22-19(28)29-12-13-4-2-1-3-5-13;1-3-8(9(12)11-2)6-4-5-7-10/h4-6,9-10,21-23,33-34H,3,7-8,11-19H2,1-2H3,(H,29,38)(H,30,36)(H,31,37)(H,32,39);1-5,14-15,23-24H,6-12H2,(H2,20,26)(H,21,27)(H,22,28);8H,3-7,10H2,1-2H3,(H,11,12)/t21?,22?,23-;14?,15-;/m00./s1.

What are the key properties of 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate?

6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate has a molecular weight of 1146.39 g/mol, XLogP of 1.19, 39 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-ethyl-N-methylhexanamide;benzyl N-[(4S)-1-amino-8-(2,3-dihydroxypropylamino)-1,5,8-trioxooctan-4-yl]carbamate;benzyl N-[(4S)-8-(2,3-dihydroxypropylamino)-1-[5-(methylcarbamoyl)heptylamino]-1,5,8-trioxooctan-4-yl]carbamate is sourced from PubChem (CID 160966247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).