N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide

C55H98N8O14 — CID 6481113

About N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide

N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 6481113) has the molecular formula C55H98N8O14 and a molecular weight of 1095.43 g/mol. Its IUPAC name is N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide
• PubChem CID: 6481113
• Molecular Formula: C55H98N8O14
• Molecular Weight: 1095.43 g/mol
• Exact Mass: 1094.72
• IUPAC Name: N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide
• SMILES: CCC(C)C(NC)C(=O)NC1C(=O)OC(C(C)C)C(=O)OC(CC(C)C)C(=O)NC(C(C)CC)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)O)C(=O)N(C)C(C(C)C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)OC1C
• InChI: InChI=1S/C55H98N8O14/c1-22-32(13)40(56-18)48(67)60-43-36(17)75-53(72)38(25-28(5)6)62(20)50(69)34(15)57-49(68)44(30(9)10)63(21)52(71)42(35(16)64)59-46(65)37(24-27(3)4)61(19)51(70)41(33(14)23-2)58-47(66)39(26-29(7)8)76-55(74)45(31(11)12)77-54(43)73/h27-45,56,64H,22-26H2,1-21H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)
• InChIKey: BHLZAVHBILJGRP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 288.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.43
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide?

The IUPAC name of N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide (CID 6481113) is N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide?

The canonical SMILES for N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide is CCC(C)C(NC)C(=O)NC1C(=O)OC(C(C)C)C(=O)OC(CC(C)C)C(=O)NC(C(C)CC)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)O)C(=O)N(C)C(C(C)C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)OC1C.

What is the InChIKey of N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide?

The InChIKey is BHLZAVHBILJGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H98N8O14/c1-22-32(13)40(56-18)48(67)60-43-36(17)75-53(72)38(25-28(5)6)62(20)50(69)34(15)57-49(68)44(30(9)10)63(21)52(71)42(35(16)64)59-46(65)37(24-27(3)4)61(19)51(70)41(33(14)23-2)58-47(66)39(26-29(7)8)76-55(74)45(31(11)12)77-54(43)73/h27-45,56,64H,22-26H2,1-21H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67).

What are the key properties of N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide?

N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 1095.43 g/mol, XLogP of 2.71, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-butan-2-yl-14-(1-hydroxyethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 6481113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).