5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide

C42H73N7O9 — CID 71620037

IUPAC5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C42H73N7O9/c1-21(2)16-14-18-30(50)44-31(23(5)6)37(52)48-35-27(13)58-42(57)34(26(11)12)47-39(54)33(25(9)10)46-38(53)32(24(7)8)45-36(51)29-17-15-19-49(29)41(56)28(20-22(3)4)43-40(35)55/h21-29,31-35H,14-20H2,1-13H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t27-,28-,29+,31+,32+,33+,34+,35+/m1/s1
InChIKeyUPFLQMGRZPVKQS-XSAGLBJXSA-N
MW820.09 g/mol
LogP2.33
Rot. Bonds13

About 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide

5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 71620037) has the molecular formula C42H73N7O9 and a molecular weight of 820.09 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide
PubChem CID71620037
Molecular FormulaC42H73N7O9
Molecular Weight820.09 g/mol
Exact Mass819.55
IUPAC Name5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C42H73N7O9/c1-21(2)16-14-18-30(50)44-31(23(5)6)37(52)48-35-27(13)58-42(57)34(26(11)12)47-39(54)33(25(9)10)46-38(53)32(24(7)8)45-36(51)29-17-15-19-49(29)41(56)28(20-22(3)4)43-40(35)55/h21-29,31-35H,14-20H2,1-13H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t27-,28-,29+,31+,32+,33+,34+,35+/m1/s1
InChIKeyUPFLQMGRZPVKQS-XSAGLBJXSA-N
XLogP2.33
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.09
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide 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 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 71620037) is 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide is CC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C.
What is the InChIKey of 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is UPFLQMGRZPVKQS-XSAGLBJXSA-N. The full InChI is InChI=1S/C42H73N7O9/c1-21(2)16-14-18-30(50)44-31(23(5)6)37(52)48-35-27(13)58-42(57)34(26(11)12)47-39(54)33(25(9)10)46-38(53)32(24(7)8)45-36(51)29-17-15-19-49(29)41(56)28(20-22(3)4)43-40(35)55/h21-29,31-35H,14-20H2,1-13H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t27-,28-,29+,31+,32+,33+,34+,35+/m1/s1.
What are the key properties of 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide?
5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 820.09 g/mol, XLogP of 2.33, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-3-methyl-1-[[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 71620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).