(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C28H26N6O6 — CID 91520710

IUPAC(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(-c3[nH]c(=O)n(C)c3O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-14-17-8-9-20(19(17)7-6-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-15-4-3-5-16(10-15)23-26(37)34(2)28(40)33-23/h3-7,10-11,13,20,37H,8-9,12H2,1-2H3,(H,29,35)(H,32,36)(H,33,40)(H,38,39)/t20-/m0/s1
InChIKeyWBCAVLOHXQZRIW-FQEVSTJZSA-N
MW542.55 g/mol
LogP2.23
Rot. Bonds7

About (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91520710) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91520710
Molecular FormulaC28H26N6O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(-c3[nH]c(=O)n(C)c3O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-14-17-8-9-20(19(17)7-6-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-15-4-3-5-16(10-15)23-26(37)34(2)28(40)33-23/h3-7,10-11,13,20,37H,8-9,12H2,1-2H3,(H,29,35)(H,32,36)(H,33,40)(H,38,39)/t20-/m0/s1
InChIKeyWBCAVLOHXQZRIW-FQEVSTJZSA-N
XLogP2.23
TPSA179.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91520710) is (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(-c3[nH]c(=O)n(C)c3O)c2)ncn1.
What is the InChIKey of (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is WBCAVLOHXQZRIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26N6O6/c1-14-17-8-9-20(19(17)7-6-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-15-4-3-5-16(10-15)23-26(37)34(2)28(40)33-23/h3-7,10-11,13,20,37H,8-9,12H2,1-2H3,(H,29,35)(H,32,36)(H,33,40)(H,38,39)/t20-/m0/s1.
What are the key properties of (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 542.55 g/mol, XLogP of 2.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[[3-(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91520710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).