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

C28H26N6O6 — CID 90932603

IUPAC(1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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(Cn3c(O)c[nH]c3=O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-15-18-7-8-21(20(18)6-5-19(15)27(38)39)33-26(37)23-10-22(31-14-32-23)25(36)29-11-16-3-2-4-17(9-16)13-34-24(35)12-30-28(34)40/h2-6,9-10,12,14,21,35H,7-8,11,13H2,1H3,(H,29,36)(H,30,40)(H,33,37)(H,38,39)/t21-/m0/s1
InChIKeyLVOWPJYDVUONLP-NRFANRHFSA-N
MW542.55 g/mol
LogP2.07
Rot. Bonds8

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

(1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90932603) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is (1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID90932603
Molecular FormulaC28H26N6O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name(1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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(Cn3c(O)c[nH]c3=O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-15-18-7-8-21(20(18)6-5-19(15)27(38)39)33-26(37)23-10-22(31-14-32-23)25(36)29-11-16-3-2-4-17(9-16)13-34-24(35)12-30-28(34)40/h2-6,9-10,12,14,21,35H,7-8,11,13H2,1H3,(H,29,36)(H,30,40)(H,33,37)(H,38,39)/t21-/m0/s1
InChIKeyLVOWPJYDVUONLP-NRFANRHFSA-N
XLogP2.07
TPSA179.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90932603) is (1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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-2-oxo-1H-imidazol-3-yl)methyl]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-2-oxo-1H-imidazol-3-yl)methyl]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(Cn3c(O)c[nH]c3=O)c2)ncn1.
What is the InChIKey of (1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is LVOWPJYDVUONLP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26N6O6/c1-15-18-7-8-21(20(18)6-5-19(15)27(38)39)33-26(37)23-10-22(31-14-32-23)25(36)29-11-16-3-2-4-17(9-16)13-34-24(35)12-30-28(34)40/h2-6,9-10,12,14,21,35H,7-8,11,13H2,1H3,(H,29,36)(H,30,40)(H,33,37)(H,38,39)/t21-/m0/s1.
What are the key properties of (1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[3-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]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 2.07, 8 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-2-oxo-1H-imidazol-3-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90932603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).