2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide

C21H35N7O7 — CID 123519715

IUPAC2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide
SMILESCCC(C)C1C(=O)NCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)NCC(=O)NCC(=O)N1C
InChIInChI=1S/C21H35N7O7/c1-4-12(2)19-21(35)26-10-17(32)27-13(8-14(22)29)20(34)23-7-5-6-15(30)24-9-16(31)25-11-18(33)28(19)3/h12-13,19H,4-11H2,1-3H3,(H2,22,29)(H,23,34)(H,24,30)(H,25,31)(H,26,35)(H,27,32)
InChIKeyJSDDUWGGLVSWJT-UHFFFAOYSA-N
MW497.55 g/mol
LogP-3.52
Rot. Bonds4

About 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide

2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide (PubChem CID 123519715) has the molecular formula C21H35N7O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide.

Molecular Properties

Compound Name2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide
PubChem CID123519715
Molecular FormulaC21H35N7O7
Molecular Weight497.55 g/mol
Exact Mass497.26
IUPAC Name2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide
SMILESCCC(C)C1C(=O)NCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)NCC(=O)NCC(=O)N1C
InChIInChI=1S/C21H35N7O7/c1-4-12(2)19-21(35)26-10-17(32)27-13(8-14(22)29)20(34)23-7-5-6-15(30)24-9-16(31)25-11-18(33)28(19)3/h12-13,19H,4-11H2,1-3H3,(H2,22,29)(H,23,34)(H,24,30)(H,25,31)(H,26,35)(H,27,32)
InChIKeyJSDDUWGGLVSWJT-UHFFFAOYSA-N
XLogP-3.52
TPSA208.90 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 5-3.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate
CID 53319794
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,14S,17S)-14-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
CID 134170494
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
6-butan-2-yl-1-heptylpiperazine-2,5-dione
CID 64880448
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
2-(2,5-dioxo-1,4-diazecan-7-yl)acetamide
CID 59864061
2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid
CID 139957138

Frequently Asked Questions

What is the IUPAC name of 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide?
The IUPAC name of 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide (CID 123519715) is 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide.
What is the SMILES notation for 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide?
The canonical SMILES for 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide is CCC(C)C1C(=O)NCC(=O)NC(CC(N)=O)C(=O)NCCCC(=O)NCC(=O)NCC(=O)N1C.
What is the InChIKey of 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide?
The InChIKey is JSDDUWGGLVSWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O7/c1-4-12(2)19-21(35)26-10-17(32)27-13(8-14(22)29)20(34)23-7-5-6-15(30)24-9-16(31)25-11-18(33)28(19)3/h12-13,19H,4-11H2,1-3H3,(H2,22,29)(H,23,34)(H,24,30)(H,25,31)(H,26,35)(H,27,32).
What are the key properties of 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide?
2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide has a molecular weight of 497.55 g/mol, XLogP of -3.52, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide is sourced from PubChem (CID 123519715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).