3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide

C39H69N7O9 — CID 122205190

IUPAC3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide
SMILESCC(C)CC(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C39H69N7O9/c1-19(2)14-27-34(49)41-25(12)39(54)55-26(13)32(46-31(47)18-23(9)10)38(53)40-24(11)33(48)42-28(15-20(3)4)35(50)44-30(17-22(7)8)37(52)45-29(16-21(5)6)36(51)43-27/h19-30,32H,14-18H2,1-13H3,(H,40,53)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,45,52)(H,46,47)/t24-,25-,26+,27-,28-,29+,30+,32-/m0/s1
InChIKeyAIBWGBNSFDFQAI-WWLWFITCSA-N
MW780.02 g/mol
LogP1.60
Rot. Bonds11

About 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide

3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide (PubChem CID 122205190) has the molecular formula C39H69N7O9 and a molecular weight of 780.02 g/mol. Its IUPAC name is 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide
PubChem CID122205190
Molecular FormulaC39H69N7O9
Molecular Weight780.02 g/mol
Exact Mass779.52
IUPAC Name3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide
SMILESCC(C)CC(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C39H69N7O9/c1-19(2)14-27-34(49)41-25(12)39(54)55-26(13)32(46-31(47)18-23(9)10)38(53)40-24(11)33(48)42-28(15-20(3)4)35(50)44-30(17-22(7)8)37(52)45-29(16-21(5)6)36(51)43-27/h19-30,32H,14-18H2,1-13H3,(H,40,53)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,45,52)(H,46,47)/t24-,25-,26+,27-,28-,29+,30+,32-/m0/s1
InChIKeyAIBWGBNSFDFQAI-WWLWFITCSA-N
XLogP1.60
TPSA230.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.02
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide?
The IUPAC name of 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide (CID 122205190) is 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide is CC(C)CC(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O[C@@H]1C.
What is the InChIKey of 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide?
The InChIKey is AIBWGBNSFDFQAI-WWLWFITCSA-N. The full InChI is InChI=1S/C39H69N7O9/c1-19(2)14-27-34(49)41-25(12)39(54)55-26(13)32(46-31(47)18-23(9)10)38(53)40-24(11)33(48)42-28(15-20(3)4)35(50)44-30(17-22(7)8)37(52)45-29(16-21(5)6)36(51)43-27/h19-30,32H,14-18H2,1-13H3,(H,40,53)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,45,52)(H,46,47)/t24-,25-,26+,27-,28-,29+,30+,32-/m0/s1.
What are the key properties of 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide?
3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide has a molecular weight of 780.02 g/mol, XLogP of 1.60, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide is sourced from PubChem (CID 122205190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).