4-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]pentanamide

C40H71N7O9 — CID 122205188

IUPAC4-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]pentanamide
SMILESCC(C)CCC(=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/C40H71N7O9/c1-20(2)14-15-32(48)47-33-27(13)56-40(55)26(12)42-35(50)28(16-21(3)4)44-37(52)30(18-23(7)8)46-38(53)31(19-24(9)10)45-36(51)29(17-22(5)6)43-34(49)25(11)41-39(33)54/h20-31,33H,14-19H2,1-13H3,(H,41,54)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,53)(H,47,48)/t25-,26-,27+,28-,29-,30+,31+,33-/m0/s1
InChIKeyNAZXQCRHPZZVPJ-KXRSOHSOSA-N
MW794.05 g/mol
LogP1.99
Rot. Bonds12

About 4-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]pentanamide

4-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]pentanamide (PubChem CID 122205188) has the molecular formula C40H71N7O9 and a molecular weight of 794.05 g/mol. Its IUPAC name is 4-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]pentanamide.

Molecular Properties

Compound Name4-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]pentanamide
PubChem CID122205188
Molecular FormulaC40H71N7O9
Molecular Weight794.05 g/mol
Exact Mass793.53
IUPAC Name4-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]pentanamide
SMILESCC(C)CCC(=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/C40H71N7O9/c1-20(2)14-15-32(48)47-33-27(13)56-40(55)26(12)42-35(50)28(16-21(3)4)44-37(52)30(18-23(7)8)46-38(53)31(19-24(9)10)45-36(51)29(17-22(5)6)43-34(49)25(11)41-39(33)54/h20-31,33H,14-19H2,1-13H3,(H,41,54)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,53)(H,47,48)/t25-,26-,27+,28-,29-,30+,31+,33-/m0/s1
InChIKeyNAZXQCRHPZZVPJ-KXRSOHSOSA-N
XLogP1.99
TPSA230.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.05
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 4-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]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-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]pentanamide?
The IUPAC name of 4-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]pentanamide (CID 122205188) is 4-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]pentanamide.
What is the SMILES notation for 4-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]pentanamide?
The canonical SMILES for 4-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]pentanamide is CC(C)CCC(=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 4-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]pentanamide?
The InChIKey is NAZXQCRHPZZVPJ-KXRSOHSOSA-N. The full InChI is InChI=1S/C40H71N7O9/c1-20(2)14-15-32(48)47-33-27(13)56-40(55)26(12)42-35(50)28(16-21(3)4)44-37(52)30(18-23(7)8)46-38(53)31(19-24(9)10)45-36(51)29(17-22(5)6)43-34(49)25(11)41-39(33)54/h20-31,33H,14-19H2,1-13H3,(H,41,54)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H,46,53)(H,47,48)/t25-,26-,27+,28-,29-,30+,31+,33-/m0/s1.
What are the key properties of 4-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]pentanamide?
4-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]pentanamide has a molecular weight of 794.05 g/mol, XLogP of 1.99, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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]pentanamide is sourced from PubChem (CID 122205188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).