[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane

C27H40N6O3S — CID 164994124

IUPAC[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
SMILESC.CCN1CCN(CCC(=O)OC[C@H](N)C(=O)Nc2ccc3cnn(-c4cccc(C)c4)c3c2)CC1.S
InChIInChI=1S/C26H34N6O3.CH4.H2S/c1-3-30-11-13-31(14-12-30)10-9-25(33)35-18-23(27)26(34)29-21-8-7-20-17-28-32(24(20)16-21)22-6-4-5-19(2)15-22;;/h4-8,15-17,23H,3,9-14,18,27H2,1-2H3,(H,29,34);1H4;1H2/t23-;;/m0../s1
InChIKeyHHKMWHWWHGVAFL-IFUPQEAVSA-N
MW528.72 g/mol
LogP2.92
Rot. Bonds9

About [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane

[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane (PubChem CID 164994124) has the molecular formula C27H40N6O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane.

Molecular Properties

Compound Name[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
PubChem CID164994124
Molecular FormulaC27H40N6O3S
Molecular Weight528.72 g/mol
Exact Mass528.29
IUPAC Name[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
SMILESC.CCN1CCN(CCC(=O)OC[C@H](N)C(=O)Nc2ccc3cnn(-c4cccc(C)c4)c3c2)CC1.S
InChIInChI=1S/C26H34N6O3.CH4.H2S/c1-3-30-11-13-31(14-12-30)10-9-25(33)35-18-23(27)26(34)29-21-8-7-20-17-28-32(24(20)16-21)22-6-4-5-19(2)15-22;;/h4-8,15-17,23H,3,9-14,18,27H2,1-2H3,(H,29,34);1H4;1H2/t23-;;/m0../s1
InChIKeyHHKMWHWWHGVAFL-IFUPQEAVSA-N
XLogP2.92
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride
CID 165092925
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
[(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-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
CID 167122488
2-amino-N-[3-ethyl-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide
CID 155214405
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
2-amino-N-(1-ethylindazol-6-yl)pentanamide;hydrochloride
CID 119305696

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane?
The IUPAC name of [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane (CID 164994124) is [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane.
What is the SMILES notation for [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane?
The canonical SMILES for [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane is C.CCN1CCN(CCC(=O)OC[C@H](N)C(=O)Nc2ccc3cnn(-c4cccc(C)c4)c3c2)CC1.S.
What is the InChIKey of [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane?
The InChIKey is HHKMWHWWHGVAFL-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H34N6O3.CH4.H2S/c1-3-30-11-13-31(14-12-30)10-9-25(33)35-18-23(27)26(34)29-21-8-7-20-17-28-32(24(20)16-21)22-6-4-5-19(2)15-22;;/h4-8,15-17,23H,3,9-14,18,27H2,1-2H3,(H,29,34);1H4;1H2/t23-;;/m0../s1.
What are the key properties of [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane?
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane has a molecular weight of 528.72 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane is sourced from PubChem (CID 164994124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).