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

C31H32N10O4 — CID 89126424

IUPACprop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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(CNC(N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C31H32N10O4/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/h3-8,12-13,17,24,30,35-36H,1,9-11,14-15,33H2,2H3,(H,34,42)(H,39,43)/t24-,30?/m0/s1
InChIKeyNMHFDRAAIQDJBZ-YJJLJQPASA-N
MW608.66 g/mol
LogP1.53
Rot. Bonds12

About prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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)methyl]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 89126424) has the molecular formula C31H32N10O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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)methyl]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 CID89126424
Molecular FormulaC31H32N10O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Nameprop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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(CNC(N)NC#N)c2)nc2ncnn12
InChIInChI=1S/C31H32N10O4/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/h3-8,12-13,17,24,30,35-36H,1,9-11,14-15,33H2,2H3,(H,34,42)(H,39,43)/t24-,30?/m0/s1
InChIKeyNMHFDRAAIQDJBZ-YJJLJQPASA-N
XLogP1.53
TPSA201.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)methyl]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)methyl]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 89126424) is prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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)methyl]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)methyl]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(CNC(N)NC#N)c2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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 NMHFDRAAIQDJBZ-YJJLJQPASA-N. The full InChI is InChI=1S/C31H32N10O4/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/h3-8,12-13,17,24,30,35-36H,1,9-11,14-15,33H2,2H3,(H,34,42)(H,39,43)/t24-,30?/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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)methyl]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 608.66 g/mol, XLogP of 1.53, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]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 89126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).