4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane

C73H144N17O14S+3 — CID 162040814

About 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane

4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane (PubChem CID 162040814) has the molecular formula C73H144N17O14S+3 and a molecular weight of 1516.13 g/mol. Its IUPAC name is 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane.

Molecular Properties

• Compound Name: 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane
• PubChem CID: 162040814
• Molecular Formula: C73H144N17O14S+3
• Molecular Weight: 1516.13 g/mol
• Exact Mass: 1515.08
• IUPAC Name: 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane
• SMILES: C.C.C.CCCC(=O)NCCCC[C@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O.CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCCCC)NC(=O)[C@@H](CCCCNC(=O)CCS)NC(=O)[C@H](CCCCC)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C36H65N7O7S.C34H64N10O7.3CH4/c1-6-9-12-17-26-33(47)38-25(5)32(46)41-28(19-14-11-8-3)35(49)43-29(20-15-16-22-37-30(44)21-23-51)36(50)42-27(18-13-10-7-2)34(48)39-24(4)31(45)40-26;1-4-13-28(45)38-21-12-8-17-27-34(51)43-25(15-6-10-19-36)32(49)40-22(2)29(46)41-24(14-5-9-18-35)31(48)39-23(3)30(47)42-26(33(50)44-27)16-7-11-20-37;;;/h24-29,51H,6-23H2,1-5H3,(H,37,44)(H,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49);22-27H,4-21,35-37H2,1-3H3,(H,38,45)(H,39,48)(H,40,49)(H,41,46)(H,42,47)(H,43,51)(H,44,50);3*1H4/p+3/t24-,25-,26+,27+,28+,29-;22-,23-,24+,25+,26+,27-;;;/m11.../s1
• InChIKey: YXGFZTRCWXXLNM-GLBDEMSVSA-Q
• XLogP: 0.48
• TPSA: 490.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.13
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane?

The IUPAC name of 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane (CID 162040814) is 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane.

What is the SMILES notation for 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane?

The canonical SMILES for 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane is C.C.C.CCCC(=O)NCCCC[C@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O.CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCCCC)NC(=O)[C@@H](CCCCNC(=O)CCS)NC(=O)[C@H](CCCCC)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane?

The InChIKey is YXGFZTRCWXXLNM-GLBDEMSVSA-Q. The full InChI is InChI=1S/C36H65N7O7S.C34H64N10O7.3CH4/c1-6-9-12-17-26-33(47)38-25(5)32(46)41-28(19-14-11-8-3)35(49)43-29(20-15-16-22-37-30(44)21-23-51)36(50)42-27(18-13-10-7-2)34(48)39-24(4)31(45)40-26;1-4-13-28(45)38-21-12-8-17-27-34(51)43-25(15-6-10-19-36)32(49)40-22(2)29(46)41-24(14-5-9-18-35)31(48)39-23(3)30(47)42-26(33(50)44-27)16-7-11-20-37;;;/h24-29,51H,6-23H2,1-5H3,(H,37,44)(H,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49);22-27H,4-21,35-37H2,1-3H3,(H,38,45)(H,39,48)(H,40,49)(H,41,46)(H,42,47)(H,43,51)(H,44,50);3*1H4/p+3/t24-,25-,26+,27+,28+,29-;22-,23-,24+,25+,26+,27-;;;/m11.../s1.

What are the key properties of 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane?

4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane has a molecular weight of 1516.13 g/mol, XLogP of 0.48, 38 rotatable bonds, 18 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane is sourced from PubChem (CID 162040814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).