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

C28H26N6O6 — CID 91303944

IUPAC(1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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(Cc3[nH]c(=O)[nH]c3O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-14-17-7-8-20(19(17)6-5-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-16-4-2-3-15(9-16)10-23-26(37)34-28(40)33-23/h2-6,9,11,13,20,37H,7-8,10,12H2,1H3,(H,29,35)(H,32,36)(H,38,39)(H2,33,34,40)/t20-/m0/s1
InChIKeyMXYWOSJRRAFHSI-FQEVSTJZSA-N
MW542.55 g/mol
LogP2.14
Rot. Bonds8

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

(1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91303944) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91303944
Molecular FormulaC28H26N6O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name(1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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(Cc3[nH]c(=O)[nH]c3O)c2)ncn1
InChIInChI=1S/C28H26N6O6/c1-14-17-7-8-20(19(17)6-5-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-16-4-2-3-15(9-16)10-23-26(37)34-28(40)33-23/h2-6,9,11,13,20,37H,7-8,10,12H2,1H3,(H,29,35)(H,32,36)(H,38,39)(H2,33,34,40)/t20-/m0/s1
InChIKeyMXYWOSJRRAFHSI-FQEVSTJZSA-N
XLogP2.14
TPSA190.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91303944) is (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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(Cc3[nH]c(=O)[nH]c3O)c2)ncn1.
What is the InChIKey of (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MXYWOSJRRAFHSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26N6O6/c1-14-17-7-8-20(19(17)6-5-18(14)27(38)39)32-25(36)22-11-21(30-13-31-22)24(35)29-12-16-4-2-3-15(9-16)10-23-26(37)34-28(40)33-23/h2-6,9,11,13,20,37H,7-8,10,12H2,1H3,(H,29,35)(H,32,36)(H,38,39)(H2,33,34,40)/t20-/m0/s1.
What are the key properties of (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-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 2.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[[3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91303944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).