2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide

C38H71N9O7 — CID 155121065

About 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide

2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide (PubChem CID 155121065) has the molecular formula C38H71N9O7 and a molecular weight of 766.04 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide
• PubChem CID: 155121065
• Molecular Formula: C38H71N9O7
• Molecular Weight: 766.04 g/mol
• Exact Mass: 765.55
• IUPAC Name: 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CNC(=O)CNCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C38H71N9O7/c1-7-8-9-13-16-31-26(5)38(53)47(6)30(19-24(2)3)36(51)46-33(27-14-11-10-12-15-27)37(52)44-28(20-40)34(49)45-29(35(50)43-25(4)23-54-31)21-42-32(48)22-41-18-17-39/h24-31,33,41H,7-23,39-40H2,1-6H3,(H,42,48)(H,43,50)(H,44,52)(H,45,49)(H,46,51)/t25-,26-,28+,29+,30+,31-,33+/m1/s1
• InChIKey: YALDFRXVZAVCIZ-HKSCDOGFSA-N
• XLogP: 0.03
• TPSA: 239.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.04
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide?

The IUPAC name of 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide (CID 155121065) is 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide.

What is the SMILES notation for 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide?

The canonical SMILES for 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CNC(=O)CNCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

What is the InChIKey of 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide?

The InChIKey is YALDFRXVZAVCIZ-HKSCDOGFSA-N. The full InChI is InChI=1S/C38H71N9O7/c1-7-8-9-13-16-31-26(5)38(53)47(6)30(19-24(2)3)36(51)46-33(27-14-11-10-12-15-27)37(52)44-28(20-40)34(49)45-29(35(50)43-25(4)23-54-31)21-42-32(48)22-41-18-17-39/h24-31,33,41H,7-23,39-40H2,1-6H3,(H,42,48)(H,43,50)(H,44,52)(H,45,49)(H,46,51)/t25-,26-,28+,29+,30+,31-,33+/m1/s1.

What are the key properties of 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide?

2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide has a molecular weight of 766.04 g/mol, XLogP of 0.03, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethylamino)-N-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]acetamide is sourced from PubChem (CID 155121065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).