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

C30H31N9O4 — CID 70320194

IUPACprop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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(CN=C(N)N)c2)nc2ncnn12
InChIInChI=1S/C30H31N9O4/c1-3-11-43-28(42)21-7-8-22-20(17(21)2)9-10-23(22)37-27(41)25-13-24(38-30-35-16-36-39(25)30)26(40)33-14-18-5-4-6-19(12-18)15-34-29(31)32/h3-8,12-13,16,23H,1,9-11,14-15H2,2H3,(H,33,40)(H,37,41)(H4,31,32,34)/t23-/m0/s1
InChIKeyOJIJCZCLNFKELI-QHCPKHFHSA-N
MW581.64 g/mol
LogP1.90
Rot. Bonds10

About prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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-[(diaminomethylideneamino)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 70320194) has the molecular formula C30H31N9O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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-[(diaminomethylideneamino)methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID70320194
Molecular FormulaC30H31N9O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Nameprop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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(CN=C(N)N)c2)nc2ncnn12
InChIInChI=1S/C30H31N9O4/c1-3-11-43-28(42)21-7-8-22-20(17(21)2)9-10-23(22)37-27(41)25-13-24(38-30-35-16-36-39(25)30)26(40)33-14-18-5-4-6-19(12-18)15-34-29(31)32/h3-8,12-13,16,23H,1,9-11,14-15H2,2H3,(H,33,40)(H,37,41)(H4,31,32,34)/t23-/m0/s1
InChIKeyOJIJCZCLNFKELI-QHCPKHFHSA-N
XLogP1.90
TPSA191.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331748
US10450301, Example 3
CID 135388602
6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 146559646
methyl 4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559663
methyl 2-methyl-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 155490006
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 72936059
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11504293
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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-[(diaminomethylideneamino)methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 70320194) is prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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-[(diaminomethylideneamino)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-[(diaminomethylideneamino)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(CN=C(N)N)c2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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 OJIJCZCLNFKELI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N9O4/c1-3-11-43-28(42)21-7-8-22-20(17(21)2)9-10-23(22)37-27(41)25-13-24(38-30-35-16-36-39(25)30)26(40)33-14-18-5-4-6-19(12-18)15-34-29(31)32/h3-8,12-13,16,23H,1,9-11,14-15H2,2H3,(H,33,40)(H,37,41)(H4,31,32,34)/t23-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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-[(diaminomethylideneamino)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 581.64 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)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 70320194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).