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

C31H30N10O4 — CID 59461816

IUPACprop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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(C/N=C(\N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C31H30N10O4/c1-3-11-45-29(44)22-7-8-23-21(18(22)2)9-10-24(23)39-28(43)26-13-25(40-31-37-17-38-41(26)31)27(42)34-14-19-5-4-6-20(12-19)15-35-30(33)36-16-32/h3-8,12-13,17,24H,1,9-11,14-15H2,2H3,(H,34,42)(H,39,43)(H3,33,35,36)/t24-/m0/s1
InChIKeyZUMNOCMTFFNTJM-DEOSSOPVSA-N
MW606.65 g/mol
LogP2.01
Rot. Bonds10

About prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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]methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461816) has the molecular formula C31H30N10O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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]methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461816
Molecular FormulaC31H30N10O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Nameprop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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(C/N=C(\N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C31H30N10O4/c1-3-11-45-29(44)22-7-8-23-21(18(22)2)9-10-24(23)39-28(43)26-13-25(40-31-37-17-38-41(26)31)27(42)34-14-19-5-4-6-20(12-19)15-35-30(33)36-16-32/h3-8,12-13,17,24H,1,9-11,14-15H2,2H3,(H,34,42)(H,39,43)(H3,33,35,36)/t24-/m0/s1
InChIKeyZUMNOCMTFFNTJM-DEOSSOPVSA-N
XLogP2.01
TPSA201.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 52.01
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]methyl]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]methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461816) is prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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]methyl]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]methyl]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(C/N=C(\N)NC#N)c2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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 ZUMNOCMTFFNTJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30N10O4/c1-3-11-45-29(44)22-7-8-23-21(18(22)2)9-10-24(23)39-28(43)26-13-25(40-31-37-17-38-41(26)31)27(42)34-14-19-5-4-6-20(12-19)15-35-30(33)36-16-32/h3-8,12-13,17,24H,1,9-11,14-15H2,2H3,(H,34,42)(H,39,43)(H3,33,35,36)/t24-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methylidene]amino]methyl]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]methyl]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 606.65 g/mol, XLogP of 2.01, 10 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]methyl]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 59461816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).