prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H28N10O4 — CID 59460726

IUPACprop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C30H28N10O4/c1-3-11-44-28(43)21-7-8-22-20(17(21)2)9-10-23(22)38-27(42)25-13-24(39-30-35-16-36-40(25)30)26(41)33-14-18-5-4-6-19(12-18)37-29(32)34-15-31/h3-8,12-13,16,23H,1,9-11,14H2,2H3,(H,33,41)(H,38,42)(H3,32,34,37)/t23-/m0/s1
InChIKeyPLNOAPWXHNJWMG-QHCPKHFHSA-N
MW592.62 g/mol
LogP2.14
Rot. Bonds9

About prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460726) has the molecular formula C30H28N10O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460726
Molecular FormulaC30H28N10O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Nameprop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C30H28N10O4/c1-3-11-44-28(43)21-7-8-22-20(17(21)2)9-10-23(22)38-27(42)25-13-24(39-30-35-16-36-40(25)30)26(41)33-14-18-5-4-6-19(12-18)37-29(32)34-15-31/h3-8,12-13,16,23H,1,9-11,14H2,2H3,(H,33,41)(H,38,42)(H3,32,34,37)/t23-/m0/s1
InChIKeyPLNOAPWXHNJWMG-QHCPKHFHSA-N
XLogP2.14
TPSA201.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460726) is prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is PLNOAPWXHNJWMG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28N10O4/c1-3-11-44-28(43)21-7-8-22-20(17(21)2)9-10-23(22)38-27(42)25-13-24(39-30-35-16-36-40(25)30)26(41)33-14-18-5-4-6-19(12-18)37-29(32)34-15-31/h3-8,12-13,16,23H,1,9-11,14H2,2H3,(H,33,41)(H,38,42)(H3,32,34,37)/t23-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).