(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C31H30N6O6 — CID 91053799

IUPAC(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]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)NCc2ccc3c(c2)CC(c2[nH]c(=O)[nH]c2O)CC3)ncn1
InChIInChI=1S/C31H30N6O6/c1-15-20-8-9-23(22(20)7-6-21(15)30(41)42)35-28(39)25-12-24(33-14-34-25)27(38)32-13-16-2-3-17-4-5-18(11-19(17)10-16)26-29(40)37-31(43)36-26/h2-3,6-7,10,12,14,18,23,40H,4-5,8-9,11,13H2,1H3,(H,32,38)(H,35,39)(H,41,42)(H2,36,37,43)/t18?,23-/m0/s1
InChIKeyHJQYVJQSUQIJMH-IMMUGOHXSA-N
MW582.62 g/mol
LogP2.83
Rot. Bonds7

About (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91053799) has the molecular formula C31H30N6O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91053799
Molecular FormulaC31H30N6O6
Molecular Weight582.62 g/mol
Exact Mass582.22
IUPAC Name(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]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)NCc2ccc3c(c2)CC(c2[nH]c(=O)[nH]c2O)CC3)ncn1
InChIInChI=1S/C31H30N6O6/c1-15-20-8-9-23(22(20)7-6-21(15)30(41)42)35-28(39)25-12-24(33-14-34-25)27(38)32-13-16-2-3-17-4-5-18(11-19(17)10-16)26-29(40)37-31(43)36-26/h2-3,6-7,10,12,14,18,23,40H,4-5,8-9,11,13H2,1H3,(H,32,38)(H,35,39)(H,41,42)(H2,36,37,43)/t18?,23-/m0/s1
InChIKeyHJQYVJQSUQIJMH-IMMUGOHXSA-N
XLogP2.83
TPSA190.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]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-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91053799) is (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]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)NCc2ccc3c(c2)CC(c2[nH]c(=O)[nH]c2O)CC3)ncn1.
What is the InChIKey of (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HJQYVJQSUQIJMH-IMMUGOHXSA-N. The full InChI is InChI=1S/C31H30N6O6/c1-15-20-8-9-23(22(20)7-6-21(15)30(41)42)35-28(39)25-12-24(33-14-34-25)27(38)32-13-16-2-3-17-4-5-18(11-19(17)10-16)26-29(40)37-31(43)36-26/h2-3,6-7,10,12,14,18,23,40H,4-5,8-9,11,13H2,1H3,(H,32,38)(H,35,39)(H,41,42)(H2,36,37,43)/t18?,23-/m0/s1.
What are the key properties of (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 582.62 g/mol, XLogP of 2.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[[7-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91053799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).