trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C26H29N5O4S — CID 69479471

IUPACtrans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2nccc3sc(-c4cccc(NC(C)C)n4)cc23)CN1)C(=O)O
InChIInChI=1S/C26H29N5O4S/c1-4-15-12-26(15,25(33)34)31-23(32)19-10-16(13-28-19)35-24-17-11-21(36-20(17)8-9-27-24)18-6-5-7-22(30-18)29-14(2)3/h4-9,11,14-16,19,28H,1,10,12-13H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t15-,16-,19-,26-/m1/s1
InChIKeySECCESZJDNYCRC-AYPKKINHSA-N
MW507.62 g/mol
LogP3.43
Rot. Bonds9

About trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 69479471) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID69479471
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2nccc3sc(-c4cccc(NC(C)C)n4)cc23)CN1)C(=O)O
InChIInChI=1S/C26H29N5O4S/c1-4-15-12-26(15,25(33)34)31-23(32)19-10-16(13-28-19)35-24-17-11-21(36-20(17)8-9-27-24)18-6-5-7-22(30-18)29-14(2)3/h4-9,11,14-16,19,28H,1,10,12-13H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t15-,16-,19-,26-/m1/s1
InChIKeySECCESZJDNYCRC-AYPKKINHSA-N
XLogP3.43
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 58798762
1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 67296892
methyl 2-ethenyl-1-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 69476864
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59990395
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593824
(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 67560198
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89006266
N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 140565383
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 59044915
3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid
CID 87439268

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 69479471) is trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2nccc3sc(-c4cccc(NC(C)C)n4)cc23)CN1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is SECCESZJDNYCRC-AYPKKINHSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-4-15-12-26(15,25(33)34)31-23(32)19-10-16(13-28-19)35-24-17-11-21(36-20(17)8-9-27-24)18-6-5-7-22(30-18)29-14(2)3/h4-9,11,14-16,19,28H,1,10,12-13H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t15-,16-,19-,26-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 507.62 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-[[(2R,4R)-4-[2-[6-(propan-2-ylamino)-2-pyridinyl]thieno[3,2-c]pyridin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69479471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).