3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide

C23H42N4O6 — CID 146116284

IUPAC3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
SMILESCCCC1NC(=O)C(CCCCNC(=O)CC(C)(C)C)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C23H42N4O6/c1-5-8-17-21(30)25-11-12-32-13-14-33-16-20(29)26-18(22(31)27-17)9-6-7-10-24-19(28)15-23(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)(H,27,31)
InChIKeyGSVMLAISUZCPDZ-UHFFFAOYSA-N
MW470.61 g/mol
LogP0.64
Rot. Bonds8

About 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide

3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide (PubChem CID 146116284) has the molecular formula C23H42N4O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
PubChem CID146116284
Molecular FormulaC23H42N4O6
Molecular Weight470.61 g/mol
Exact Mass470.31
IUPAC Name3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
SMILESCCCC1NC(=O)C(CCCCNC(=O)CC(C)(C)C)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C23H42N4O6/c1-5-8-17-21(30)25-11-12-32-13-14-33-16-20(29)26-18(22(31)27-17)9-6-7-10-24-19(28)15-23(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)(H,27,31)
InChIKeyGSVMLAISUZCPDZ-UHFFFAOYSA-N
XLogP0.64
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 122544610
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 134256175
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
CID 129145683
tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
CID 145201831
2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639440
3,3-dimethyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 2225348
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide (CID 146116284) is 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide is CCCC1NC(=O)C(CCCCNC(=O)CC(C)(C)C)NC(=O)COCCOCCNC1=O.
What is the InChIKey of 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide?
The InChIKey is GSVMLAISUZCPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O6/c1-5-8-17-21(30)25-11-12-32-13-14-33-16-20(29)26-18(22(31)27-17)9-6-7-10-24-19(28)15-23(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,28)(H,25,30)(H,26,29)(H,27,31).
What are the key properties of 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide?
3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide has a molecular weight of 470.61 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide is sourced from PubChem (CID 146116284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).