(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

C29H51N5O5 — CID 146116258

IUPAC(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C3CCCC3)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2
InChIInChI=1S/C29H51N5O5/c1-19(2)34-18-22-14-26(34)29(39)31-10-7-21-17-33(23-5-3-4-6-23)12-9-20(21)13-27(37)30-11-8-24(35)15-25(36)16-28(38)32-22/h19-26,35-36H,3-18H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t20-,21-,22-,24?,25?,26+/m0/s1
InChIKeyOOPUIQRRIJGLQX-GFJGGEIWSA-N
MW549.76 g/mol
LogP0.75
Rot. Bonds2

About (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (PubChem CID 146116258) has the molecular formula C29H51N5O5 and a molecular weight of 549.76 g/mol. Its IUPAC name is (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.

Molecular Properties

Compound Name(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
PubChem CID146116258
Molecular FormulaC29H51N5O5
Molecular Weight549.76 g/mol
Exact Mass549.39
IUPAC Name(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C3CCCC3)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2
InChIInChI=1S/C29H51N5O5/c1-19(2)34-18-22-14-26(34)29(39)31-10-7-21-17-33(23-5-3-4-6-23)12-9-20(21)13-27(37)30-11-8-24(35)15-25(36)16-28(38)32-22/h19-26,35-36H,3-18H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t20-,21-,22-,24?,25?,26+/m0/s1
InChIKeyOOPUIQRRIJGLQX-GFJGGEIWSA-N
XLogP0.75
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione 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

(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116256
(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116257
(4aS,9aR)-2-(oxetan-3-yl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789514
(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
CID 154813593
2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787940
2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134788856
(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813531
4-cyclopentylpiperidin-2-one
CID 75132410
4-cyclopropylpiperidin-2-one
CID 75132317
4-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66803450
4-(3-hydroxyazetidin-1-yl)azepan-2-one
CID 63888892
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896

Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The IUPAC name of (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (CID 146116258) is (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.
What is the SMILES notation for (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The canonical SMILES for (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is CC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C3CCCC3)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2.
What is the InChIKey of (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The InChIKey is OOPUIQRRIJGLQX-GFJGGEIWSA-N. The full InChI is InChI=1S/C29H51N5O5/c1-19(2)34-18-22-14-26(34)29(39)31-10-7-21-17-33(23-5-3-4-6-23)12-9-20(21)13-27(37)30-11-8-24(35)15-25(36)16-28(38)32-22/h19-26,35-36H,3-18H2,1-2H3,(H,30,37)(H,31,39)(H,32,38)/t20-,21-,22-,24?,25?,26+/m0/s1.
What are the key properties of (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
(1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione has a molecular weight of 549.76 g/mol, XLogP of 0.75, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S,23S)-8-cyclopentyl-17,19-dihydroxy-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is sourced from PubChem (CID 146116258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).