cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C26H46N4O3 — CID 135101790

IUPACcis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC1=C(CCN2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC2)C(C)(C)CCC1
InChIInChI=1S/C26H46N4O3/c1-18(2)23-25(33)27-14-9-16-30(15-8-11-22(31)28-20(4)24(32)29-23)17-12-21-19(3)10-7-13-26(21,5)6/h18,20,23H,7-17H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-,23-/m1/s1
InChIKeyVWYDZUMWIFZUEZ-NFBKMPQASA-N
MW462.68 g/mol
LogP3.15
Rot. Bonds4

About cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135101790) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

Compound Namecis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
PubChem CID135101790
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC Namecis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC1=C(CCN2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC2)C(C)(C)CCC1
InChIInChI=1S/C26H46N4O3/c1-18(2)23-25(33)27-14-9-16-30(15-8-11-22(31)28-20(4)24(32)29-23)17-12-21-19(3)10-7-13-26(21,5)6/h18,20,23H,7-17H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-,23-/m1/s1
InChIKeyVWYDZUMWIFZUEZ-NFBKMPQASA-N
XLogP3.15
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione with MolForge

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Related Compounds

cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135108147
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135117823
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
1-ethyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 782301
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
CID 135091534
6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione
CID 123807922
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The IUPAC name of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135101790) is cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.
What is the SMILES notation for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The canonical SMILES for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is CC1=C(CCN2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC2)C(C)(C)CCC1.
What is the InChIKey of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The InChIKey is VWYDZUMWIFZUEZ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H46N4O3/c1-18(2)23-25(33)27-14-9-16-30(15-8-11-22(31)28-20(4)24(32)29-23)17-12-21-19(3)10-7-13-26(21,5)6/h18,20,23H,7-17H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-,23-/m1/s1.
What are the key properties of cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 462.68 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5R)-2-methyl-5-propan-2-yl-11-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135101790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).