24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

C31H53N9O6 — CID 86576276

IUPAC24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C1=O
InChIInChI=1S/C31H53N9O6/c1-7-19(4)25-31(46)40-24(13-10-16-34-40)30(45)39-23(12-9-15-33-39)29(44)37(6)20(5)28(43)38-22(11-8-14-32-38)27(42)35-21(17-18(2)3)26(41)36-25/h18-25,32-34H,7-17H2,1-6H3,(H,35,42)(H,36,41)
InChIKeyAHVYNRPQGLJIJS-UHFFFAOYSA-N
MW647.82 g/mol
LogP-0.60
Rot. Bonds4

About 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (PubChem CID 86576276) has the molecular formula C31H53N9O6 and a molecular weight of 647.82 g/mol. Its IUPAC name is 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
PubChem CID86576276
Molecular FormulaC31H53N9O6
Molecular Weight647.82 g/mol
Exact Mass647.41
IUPAC Name24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C1=O
InChIInChI=1S/C31H53N9O6/c1-7-19(4)25-31(46)40-24(13-10-16-34-40)30(45)39-23(12-9-15-33-39)29(44)37(6)20(5)28(43)38-22(11-8-14-32-38)27(42)35-21(17-18(2)3)26(41)36-25/h18-25,32-34H,7-17H2,1-6H3,(H,35,42)(H,36,41)
InChIKeyAHVYNRPQGLJIJS-UHFFFAOYSA-N
XLogP-0.60
TPSA175.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.82
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone 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

(1S,8R,11S,18R,21S,24R)-10,11-dimethyl-21-(2-methylpropyl)-24-(propan-2-yl)-3,4,10,13,14,20,23,26,27-nonaazatetracyclo(24.4.0.03,8.013,18)triacontane-2,9,12,19,22,25-hexaone
CID 76331743
(1S,8R,11S,18R,21S,24R)-10,11-dimethyl-21-(2-methylpropyl)-24-((S)-1-methylpropyl)-3,4,10,13,14,20,23,26,27-nonaazatetracyclo(24.4.0.03,8.013,18)triacontane-2,9,12,19,22,25-hexaone
CID 76335330
10,11-Dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
CID 86576275
(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 164988732
(3S)-2-[3-(3-methylbutanoylamino)propanoyl]-N-[(3S)-4-methyl-2-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-3-yl]diazinane-3-carboxamide
CID 12085740
N,N-bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4-[[2-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-(propanoylamino)amino]-2-oxoethyl]amino]butanamide
CID 20085763
N-methyl-1-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxo-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 57068339
(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(piperidin-1-ylamino)propan-1-one
CID 91087564
(3S)-N,N-dimethyl-1-[(2S)-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxamide
CID 126630181
N-methyl-2-[1-[2-[4-[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide
CID 135279213
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-pentan-3-ylacetamide
CID 138685302
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-pentan-3-ylacetamide
CID 138685304

Frequently Asked Questions

What is the IUPAC name of 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The IUPAC name of 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (CID 86576276) is 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.
What is the SMILES notation for 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The canonical SMILES for 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCCNN2C1=O.
What is the InChIKey of 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The InChIKey is AHVYNRPQGLJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N9O6/c1-7-19(4)25-31(46)40-24(13-10-16-34-40)30(45)39-23(12-9-15-33-39)29(44)37(6)20(5)28(43)38-22(11-8-14-32-38)27(42)35-21(17-18(2)3)26(41)36-25/h18-25,32-34H,7-17H2,1-6H3,(H,35,42)(H,36,41).
What are the key properties of 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone has a molecular weight of 647.82 g/mol, XLogP of -0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is sourced from PubChem (CID 86576276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).