(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C27H22N6O8 — CID 91433023

IUPAC(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n2c(=O)onc2n1
InChIInChI=1S/C27H22N6O8/c1-12-14-5-6-17(16(14)4-3-15(12)25(37)38)30-23(35)19-9-20(33-26(31-19)32-41-27(33)39)24(36)28-10-13-2-7-21-18(8-13)29-22(34)11-40-21/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,37,38)/t17-/m0/s1
InChIKeyHMCBHKWAXUNVPW-KRWDZBQOSA-N
MW558.51 g/mol
LogP1.37
Rot. Bonds6

About (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91433023) has the molecular formula C27H22N6O8 and a molecular weight of 558.51 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91433023
Molecular FormulaC27H22N6O8
Molecular Weight558.51 g/mol
Exact Mass558.15
IUPAC Name(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n2c(=O)onc2n1
InChIInChI=1S/C27H22N6O8/c1-12-14-5-6-17(16(14)4-3-15(12)25(37)38)30-23(35)19-9-20(33-26(31-19)32-41-27(33)39)24(36)28-10-13-2-7-21-18(8-13)29-22(34)11-40-21/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,37,38)/t17-/m0/s1
InChIKeyHMCBHKWAXUNVPW-KRWDZBQOSA-N
XLogP1.37
TPSA194.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 91095120
(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90706388
4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143817828
3-hydroxy-7-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 136502186
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91047593
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 161128451
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91444317
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462438
(1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143272797
4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 161317331

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91433023) is (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n2c(=O)onc2n1.
What is the InChIKey of (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HMCBHKWAXUNVPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N6O8/c1-12-14-5-6-17(16(14)4-3-15(12)25(37)38)30-23(35)19-9-20(33-26(31-19)32-41-27(33)39)24(36)28-10-13-2-7-21-18(8-13)29-22(34)11-40-21/h2-4,7-9,17H,5-6,10-11H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,37,38)/t17-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 558.51 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91433023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).