(2S)-2-(butanoylamino)-3-methyl-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

C39H67N7O9 — CID 71619935

IUPAC(2S)-2-(butanoylamino)-3-methyl-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
SMILESCCCC(=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/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t24-,25-,26+,28+,29+,30+,31+,32+/m1/s1
InChIKeyJVEDJMVSQSKMIY-PVPSYGHLSA-N
MW778.00 g/mol
LogP1.30
Rot. Bonds11

About (2S)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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 71619935) has the molecular formula C39H67N7O9 and a molecular weight of 778.00 g/mol. Its IUPAC name is (2S)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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 CID71619935
Molecular FormulaC39H67N7O9
Molecular Weight778.00 g/mol
Exact Mass777.50
IUPAC Name(2S)-2-(butanoylamino)-3-methyl-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
SMILESCCCC(=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/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t24-,25-,26+,28+,29+,30+,31+,32+/m1/s1
InChIKeyJVEDJMVSQSKMIY-PVPSYGHLSA-N
XLogP1.30
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.00
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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 71619935) is (2S)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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 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 (2S)-2-(butanoylamino)-3-methyl-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 JVEDJMVSQSKMIY-PVPSYGHLSA-N. The full InChI is InChI=1S/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t24-,25-,26+,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (2S)-2-(butanoylamino)-3-methyl-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)-2-(butanoylamino)-3-methyl-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 778.00 g/mol, XLogP of 1.30, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butanoylamino)-3-methyl-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 71619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).