(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide

C40H69N7O9 — CID 71619936

IUPAC(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide
SMILESCC(C)CC(=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/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1
InChIKeyDXXIHWNZUSUGGO-YIAFOGTESA-N
MW792.03 g/mol
LogP1.55
Rot. Bonds11

About (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide

(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide (PubChem CID 71619936) has the molecular formula C40H69N7O9 and a molecular weight of 792.03 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide
PubChem CID71619936
Molecular FormulaC40H69N7O9
Molecular Weight792.03 g/mol
Exact Mass791.52
IUPAC Name(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide
SMILESCC(C)CC(=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/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1
InChIKeyDXXIHWNZUSUGGO-YIAFOGTESA-N
XLogP1.55
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide?
The IUPAC name of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide (CID 71619936) is (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide?
The canonical SMILES for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide is CC(C)CC(=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 (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide?
The InChIKey is DXXIHWNZUSUGGO-YIAFOGTESA-N. The full InChI is InChI=1S/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide?
(2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide has a molecular weight of 792.03 g/mol, XLogP of 1.55, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(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]butanamide is sourced from PubChem (CID 71619936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).