5-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]hexanamide

C41H73N7O9 — CID 122205185

IUPAC5-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]hexanamide
SMILESCC(C)CCCC(=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/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1
InChIKeyDGSRQKSHTABVKQ-CSACJKOTSA-N
MW808.07 g/mol
LogP2.38
Rot. Bonds13

About 5-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]hexanamide

5-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]hexanamide (PubChem CID 122205185) has the molecular formula C41H73N7O9 and a molecular weight of 808.07 g/mol. Its IUPAC name is 5-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]hexanamide.

Molecular Properties

Compound Name5-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]hexanamide
PubChem CID122205185
Molecular FormulaC41H73N7O9
Molecular Weight808.07 g/mol
Exact Mass807.55
IUPAC Name5-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]hexanamide
SMILESCC(C)CCCC(=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/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1
InChIKeyDGSRQKSHTABVKQ-CSACJKOTSA-N
XLogP2.38
TPSA230.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.07
LogP ≤ 52.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 5-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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-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]hexanamide?
The IUPAC name of 5-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]hexanamide (CID 122205185) is 5-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]hexanamide.
What is the SMILES notation for 5-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]hexanamide?
The canonical SMILES for 5-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]hexanamide is CC(C)CCCC(=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 5-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]hexanamide?
The InChIKey is DGSRQKSHTABVKQ-CSACJKOTSA-N. The full InChI is InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1.
What are the key properties of 5-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]hexanamide?
5-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]hexanamide has a molecular weight of 808.07 g/mol, XLogP of 2.38, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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]hexanamide is sourced from PubChem (CID 122205185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).