2-[acetyl(methyl)amino]-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-methylpentanamide

C57H100N8O15 — CID 6481114

IUPAC2-[acetyl(methyl)amino]-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-methylpentanamide
SMILESCCC(C)C1NC(=O)C(CC(C)C)OC(=O)C(C(C)C)OC(=O)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C)C1=O
InChIInChI=1S/C57H100N8O15/c1-23-33(13)42-53(73)63(20)39(25-28(3)4)48(68)60-43(36(16)66)54(74)65(22)45(31(9)10)50(70)58-35(15)52(72)64(21)40(26-29(5)6)55(75)78-37(17)44(61-51(71)46(34(14)24-2)62(19)38(18)67)56(76)80-47(32(11)12)57(77)79-41(27-30(7)8)49(69)59-42/h28-37,39-47,66H,23-27H2,1-22H3,(H,58,70)(H,59,69)(H,60,68)(H,61,71)
InChIKeyKDYAIJKSHVNOPY-UHFFFAOYSA-N
MW1137.47 g/mol
LogP2.97
Rot. Bonds16

About 2-[acetyl(methyl)amino]-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-methylpentanamide

2-[acetyl(methyl)amino]-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-methylpentanamide (PubChem CID 6481114) has the molecular formula C57H100N8O15 and a molecular weight of 1137.47 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-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-methylpentanamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-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-methylpentanamide
PubChem CID6481114
Molecular FormulaC57H100N8O15
Molecular Weight1137.47 g/mol
Exact Mass1136.73
IUPAC Name2-[acetyl(methyl)amino]-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-methylpentanamide
SMILESCCC(C)C1NC(=O)C(CC(C)C)OC(=O)C(C(C)C)OC(=O)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C)C1=O
InChIInChI=1S/C57H100N8O15/c1-23-33(13)42-53(73)63(20)39(25-28(3)4)48(68)60-43(36(16)66)54(74)65(22)45(31(9)10)50(70)58-35(15)52(72)64(21)40(26-29(5)6)55(75)78-37(17)44(61-51(71)46(34(14)24-2)62(19)38(18)67)56(76)80-47(32(11)12)57(77)79-41(27-30(7)8)49(69)59-42/h28-37,39-47,66H,23-27H2,1-22H3,(H,58,70)(H,59,69)(H,60,68)(H,61,71)
InChIKeyKDYAIJKSHVNOPY-UHFFFAOYSA-N
XLogP2.97
TPSA296.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.47
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[acetyl(methyl)amino]-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-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-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-methylpentanamide?
The IUPAC name of 2-[acetyl(methyl)amino]-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-methylpentanamide (CID 6481114) is 2-[acetyl(methyl)amino]-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-methylpentanamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-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-methylpentanamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-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-methylpentanamide is CCC(C)C1NC(=O)C(CC(C)C)OC(=O)C(C(C)C)OC(=O)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(C)OC(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C)C1=O.
What is the InChIKey of 2-[acetyl(methyl)amino]-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-methylpentanamide?
The InChIKey is KDYAIJKSHVNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H100N8O15/c1-23-33(13)42-53(73)63(20)39(25-28(3)4)48(68)60-43(36(16)66)54(74)65(22)45(31(9)10)50(70)58-35(15)52(72)64(21)40(26-29(5)6)55(75)78-37(17)44(61-51(71)46(34(14)24-2)62(19)38(18)67)56(76)80-47(32(11)12)57(77)79-41(27-30(7)8)49(69)59-42/h28-37,39-47,66H,23-27H2,1-22H3,(H,58,70)(H,59,69)(H,60,68)(H,61,71).
What are the key properties of 2-[acetyl(methyl)amino]-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-methylpentanamide?
2-[acetyl(methyl)amino]-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-methylpentanamide has a molecular weight of 1137.47 g/mol, XLogP of 2.97, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-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-methylpentanamide is sourced from PubChem (CID 6481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).