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

C20H36N4O4 — CID 135108147

IUPACcis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC(C)CC(=O)N1CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC1
InChIInChI=1S/C20H36N4O4/c1-13(2)12-17(26)24-10-6-8-16(25)22-15(5)19(27)23-18(14(3)4)20(28)21-9-7-11-24/h13-15,18H,6-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,27)/t15-,18-/m1/s1
InChIKeyIKMCRGKNISANGC-CRAIPNDOSA-N
MW396.53 g/mol
LogP0.81
Rot. Bonds3

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

cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135108147) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

Compound Namecis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
PubChem CID135108147
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Namecis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCC(C)CC(=O)N1CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC1
InChIInChI=1S/C20H36N4O4/c1-13(2)12-17(26)24-10-6-8-16(25)22-15(5)19(27)23-18(14(3)4)20(28)21-9-7-11-24/h13-15,18H,6-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,27)/t15-,18-/m1/s1
InChIKeyIKMCRGKNISANGC-CRAIPNDOSA-N
XLogP0.81
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135117823
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
(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
(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
5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157013855
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
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137335957
(13S,16R,19S)-16-benzyl-7-(cyclopropanecarbonyl)-13,22-dimethyl-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137339950
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[(2S)-5-oxopyrrolidine-2-carbonyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137341299
cis-(2S,5R)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088778
(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-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The IUPAC name of cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135108147) is cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.
What is the SMILES notation for cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The canonical SMILES for cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is CC(C)CC(=O)N1CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCC1.
What is the InChIKey of cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The InChIKey is IKMCRGKNISANGC-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-13(2)12-17(26)24-10-6-8-16(25)22-15(5)19(27)23-18(14(3)4)20(28)21-9-7-11-24/h13-15,18H,6-12H2,1-5H3,(H,21,28)(H,22,25)(H,23,27)/t15-,18-/m1/s1.
What are the key properties of cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
cis-(2R,5R)-2-methyl-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 396.53 g/mol, XLogP of 0.81, 3 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-11-(3-methylbutanoyl)-5-propan-2-yl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135108147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).