[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate

C30H34N4O5 — CID 167122488

IUPAC[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
SMILESC/C=C(\C=C/C1CCC1)C(=O)OC[C@H](NC(=O)OCC)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C30H34N4O5/c1-4-22(13-12-21-9-7-10-21)29(36)39-19-26(33-30(37)38-5-2)28(35)32-24-15-14-23-18-31-34(27(23)17-24)25-11-6-8-20(3)16-25/h4,6,8,11-18,21,26H,5,7,9-10,19H2,1-3H3,(H,32,35)(H,33,37)/b13-12-,22-4+/t26-/m0/s1
InChIKeyGAASHBZBGMRTCR-NACMAKMYSA-N
MW530.63 g/mol
LogP5.23
Rot. Bonds10

About [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate

[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate (PubChem CID 167122488) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate.

Molecular Properties

Compound Name[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
PubChem CID167122488
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
SMILESC/C=C(\C=C/C1CCC1)C(=O)OC[C@H](NC(=O)OCC)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1
InChIInChI=1S/C30H34N4O5/c1-4-22(13-12-21-9-7-10-21)29(36)39-19-26(33-30(37)38-5-2)28(35)32-24-15-14-23-18-31-34(27(23)17-24)25-11-6-8-20(3)16-25/h4,6,8,11-18,21,26H,5,7,9-10,19H2,1-3H3,(H,32,35)(H,33,37)/b13-12-,22-4+/t26-/m0/s1
InChIKeyGAASHBZBGMRTCR-NACMAKMYSA-N
XLogP5.23
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate with MolForge

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Related Compounds

(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
[1-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 155214408
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
ethyl 1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylate
CID 36710484

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate?
The IUPAC name of [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate (CID 167122488) is [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate.
What is the SMILES notation for [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate?
The canonical SMILES for [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate is C/C=C(\C=C/C1CCC1)C(=O)OC[C@H](NC(=O)OCC)C(=O)Nc1ccc2cnn(-c3cccc(C)c3)c2c1.
What is the InChIKey of [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate?
The InChIKey is GAASHBZBGMRTCR-NACMAKMYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-4-22(13-12-21-9-7-10-21)29(36)39-19-26(33-30(37)38-5-2)28(35)32-24-15-14-23-18-31-34(27(23)17-24)25-11-6-8-20(3)16-25/h4,6,8,11-18,21,26H,5,7,9-10,19H2,1-3H3,(H,32,35)(H,33,37)/b13-12-,22-4+/t26-/m0/s1.
What are the key properties of [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate?
[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate has a molecular weight of 530.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate is sourced from PubChem (CID 167122488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).