cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C37H68N8O6 — CID 155693437

About cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 155693437) has the molecular formula C37H68N8O6 and a molecular weight of 721.00 g/mol. Its IUPAC name is cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 155693437
• Molecular Formula: C37H68N8O6
• Molecular Weight: 721.00 g/mol
• Exact Mass: 720.53
• IUPAC Name: cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCCC1C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C2CCCCC2)C(=O)NC(CN)C(=O)NC(COCCCN)C(=O)N[C@H](C)CN1CC1CC1
• InChI: InChI=1S/C37H68N8O6/c1-6-7-14-30-37(50)44(5)31(19-24(2)3)35(48)43-32(27-12-9-8-10-13-27)36(49)41-28(20-39)33(46)42-29(23-51-18-11-17-38)34(47)40-25(4)21-45(30)22-26-15-16-26/h24-32H,6-23,38-39H2,1-5H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t25-,28?,29?,30?,31+,32?/m1/s1
• InChIKey: GFQUBDBKVNQYCY-VVPRYQSISA-N
• XLogP: 1.01
• TPSA: 201.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.00
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 155693437) is cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCC1C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C2CCCCC2)C(=O)NC(CN)C(=O)NC(COCCCN)C(=O)N[C@H](C)CN1CC1CC1.

What is the InChIKey of cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is GFQUBDBKVNQYCY-VVPRYQSISA-N. The full InChI is InChI=1S/C37H68N8O6/c1-6-7-14-30-37(50)44(5)31(19-24(2)3)35(48)43-32(27-12-9-8-10-13-27)36(49)41-28(20-39)33(46)42-29(23-51-18-11-17-38)34(47)40-25(4)21-45(30)22-26-15-16-26/h24-32H,6-23,38-39H2,1-5H3,(H,40,47)(H,41,49)(H,42,46)(H,43,48)/t25-,28?,29?,30?,31+,32?/m1/s1.

What are the key properties of cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 721.00 g/mol, XLogP of 1.01, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(12S,18R)-6-(aminomethyl)-3-(3-aminopropoxymethyl)-15-butyl-9-cyclohexyl-16-(cyclopropylmethyl)-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155693437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).