3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid

C30H49N5O9 — CID 3084479

IUPAC3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43)
InChIKeyWTVZRLMVNARECX-UHFFFAOYSA-N
MW623.75 g/mol
LogP0.38
Rot. Bonds6

About 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid

3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid (PubChem CID 3084479) has the molecular formula C30H49N5O9 and a molecular weight of 623.75 g/mol. Its IUPAC name is 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid
PubChem CID3084479
Molecular FormulaC30H49N5O9
Molecular Weight623.75 g/mol
Exact Mass623.35
IUPAC Name3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43)
InChIKeyWTVZRLMVNARECX-UHFFFAOYSA-N
XLogP0.38
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid with MolForge

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Related Compounds

Destruxin B
CID 11124817
Unii-7R6CR62kfe
CID 428373
Homodestruxin B
CID 13890766
16-Butan-2-yl-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 107863
Methyl N-[(2s)-4-{[(1s)-1-{[(2s)-2-Carboxypyrrolidin-1-Yl]carbonyl}-3-Methylbutyl]amino}-2-Hydroxy-4-Oxobutanoyl]-L-Leucylglycylglycinate
CID 10257704
Trichodestruxin C
CID 156580995
(3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 162647721
Roseocardin
CID 9916863
Destruxin E
CID 46934590
(3R,10R,13S,16S,19S)-3-isobutyl-13-isopropyl-10,11,14-trimethyl-16-[(1S)-1-methylpropyl]-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 73444
(3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 15927456
cyclo[N(Me)Ala-bAla-OLeu-Pro-Ile-N(Me)Val]
CID 23306078

Frequently Asked Questions

What is the IUPAC name of 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid (CID 3084479) is 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid is CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O.
What is the InChIKey of 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid?
The InChIKey is WTVZRLMVNARECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43).
What are the key properties of 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid?
3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid has a molecular weight of 623.75 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 3084479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).