N-[8-butan-2-yl-14-(hydroxymethyl)-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

C54H96N8O14 — CID 10307150

IUPACN-[8-butan-2-yl-14-(hydroxymethyl)-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
SMILESCCC(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(CO)C(=O)N(C)C(C(C)C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)OC1C
InChIInChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)
InChIKeyGXFBCGGMHKXYFU-UHFFFAOYSA-N
MW1081.40 g/mol
LogP2.32
Rot. Bonds16

About N-[8-butan-2-yl-14-(hydroxymethyl)-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-(hydroxymethyl)-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 10307150) has the molecular formula C54H96N8O14 and a molecular weight of 1081.40 g/mol. Its IUPAC name is N-[8-butan-2-yl-14-(hydroxymethyl)-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 NameN-[8-butan-2-yl-14-(hydroxymethyl)-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 CID10307150
Molecular FormulaC54H96N8O14
Molecular Weight1081.40 g/mol
Exact Mass1080.70
IUPAC NameN-[8-butan-2-yl-14-(hydroxymethyl)-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
SMILESCCC(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(CO)C(=O)N(C)C(C(C)C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)OC1C
InChIInChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)
InChIKeyGXFBCGGMHKXYFU-UHFFFAOYSA-N
XLogP2.32
TPSA288.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.40
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[8-butan-2-yl-14-(hydroxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-butan-2-yl-14-(hydroxymethyl)-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-(hydroxymethyl)-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 10307150) is N-[8-butan-2-yl-14-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)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-(hydroxymethyl)-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 GXFBCGGMHKXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66).
What are the key properties of N-[8-butan-2-yl-14-(hydroxymethyl)-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-(hydroxymethyl)-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 1081.40 g/mol, XLogP of 2.32, 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-(hydroxymethyl)-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 10307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).