(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid

C27H42N2O3 — CID 145177850

IUPAC(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)Cc3cn[nH]c3C[C@@H]12
InChIInChI=1S/C27H42N2O3/c1-5-17-21-12-22-16(14-28-29-22)13-27(21,4)20-10-11-26(3)18(15(2)6-9-23(30)31)7-8-19(26)24(20)25(17)32/h14-15,17-21,24-25,32H,5-13H2,1-4H3,(H,28,29)(H,30,31)/t15-,17-,18-,19+,20+,21+,24+,25-,26-,27-/m1/s1
InChIKeyOVSHLWCRUFSPBG-YDYOBWFFSA-N
MW442.64 g/mol
LogP5.09
Rot. Bonds5

About (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid

(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid (PubChem CID 145177850) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid
PubChem CID145177850
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)Cc3cn[nH]c3C[C@@H]12
InChIInChI=1S/C27H42N2O3/c1-5-17-21-12-22-16(14-28-29-22)13-27(21,4)20-10-11-26(3)18(15(2)6-9-23(30)31)7-8-19(26)24(20)25(17)32/h14-15,17-21,24-25,32H,5-13H2,1-4H3,(H,28,29)(H,30,31)/t15-,17-,18-,19+,20+,21+,24+,25-,26-,27-/m1/s1
InChIKeyOVSHLWCRUFSPBG-YDYOBWFFSA-N
XLogP5.09
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid (CID 145177850) is (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)Cc3cn[nH]c3C[C@@H]12.
What is the InChIKey of (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid?
The InChIKey is OVSHLWCRUFSPBG-YDYOBWFFSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-5-17-21-12-22-16(14-28-29-22)13-27(21,4)20-10-11-26(3)18(15(2)6-9-23(30)31)7-8-19(26)24(20)25(17)32/h14-15,17-21,24-25,32H,5-13H2,1-4H3,(H,28,29)(H,30,31)/t15-,17-,18-,19+,20+,21+,24+,25-,26-,27-/m1/s1.
What are the key properties of (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid?
(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid has a molecular weight of 442.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid is sourced from PubChem (CID 145177850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).